REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3g1w_1_B DATA FIRST_RESID 42 DATA SEQUENCE NETYXXITFQ SGXDYWKRCL KGFEDAAQAL NVTVEYRGAA QYDIQEQITV DATA SEQUENCE LEQAIAKNPA GIAISAIDPV ELTDTINKAV DAGIPIVLFD SGAPDSHAHS DATA SEQUENCE FLGTNNYNAG XNAAYKXAEL LDGEGEVAVI TLPNQLNHQE RTTGFKETLE DATA SEQUENCE AEFPAIEVIA VEDGRGDSLH SRRVAHQLLE DYPNLAGIFA TEANGGVGVG DATA SEQUENCE DAVRLESRAG EIQIISFDTD KGTLDLVDEG IISATLAQGT WNXGYWSLTY DATA SEQUENCE LFHLHHGLTE PQILXXREEA PLPLYVDTGI TIVTDENVDY YY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 42 N HA 0.000 nan 4.740 nan 0.000 0.220 42 N C 0.000 175.485 175.510 -0.042 0.000 1.280 42 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 42 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 43 E N 1.285 121.469 120.200 -0.027 0.000 2.217 43 E HA 0.305 4.655 4.350 0.001 0.000 0.279 43 E C -0.863 175.635 176.600 -0.170 0.000 1.068 43 E CA 0.410 56.737 56.400 -0.121 0.000 0.882 43 E CB 0.444 30.154 29.700 0.017 0.000 1.039 43 E HN 0.136 nan 8.360 nan 0.000 0.418 44 T N 4.220 118.540 114.554 -0.391 0.000 2.881 44 T HA 0.359 4.709 4.350 0.001 0.000 0.290 44 T C -1.269 173.128 174.700 -0.505 0.000 1.000 44 T CA -0.481 61.458 62.100 -0.268 0.000 0.978 44 T CB 0.454 69.245 68.868 -0.127 0.000 0.997 44 T HN 0.299 nan 8.240 nan 0.000 0.443 49 T N 2.089 116.298 114.554 -0.574 0.000 2.676 49 T HA 0.932 5.283 4.350 0.001 0.000 0.269 49 T C -0.650 173.800 174.700 -0.416 0.000 0.952 49 T CA -0.624 60.995 62.100 -0.803 0.000 1.040 49 T CB 2.476 70.334 68.868 -1.684 0.000 1.352 49 T HN 0.460 nan 8.240 nan 0.000 0.554 50 F N -1.383 118.333 119.950 -0.389 0.000 2.613 50 F HA 0.705 5.232 4.527 0.001 0.000 0.314 50 F C -0.046 175.884 175.800 0.216 0.000 1.075 50 F CA -1.496 56.458 58.000 -0.077 0.000 0.945 50 F CB 1.075 40.034 39.000 -0.068 0.000 1.310 50 F HN 0.733 nan 8.300 nan 0.000 0.467 51 Q N 0.914 120.945 119.800 0.386 0.000 2.426 51 Q HA -0.209 4.131 4.340 0.001 0.000 0.359 51 Q C 1.159 177.370 176.000 0.351 0.000 1.381 51 Q CA 0.626 56.649 55.803 0.366 0.000 1.060 51 Q CB -0.850 28.163 28.738 0.458 0.000 1.253 51 Q HN 0.875 nan 8.270 nan 0.000 0.363 52 S N -1.882 113.928 115.700 0.182 0.000 2.474 52 S HA 0.007 4.478 4.470 0.001 0.000 0.235 52 S C 1.078 175.910 174.600 0.387 0.000 0.997 52 S CA 0.336 58.604 58.200 0.115 0.000 0.949 52 S CB 0.276 63.481 63.200 0.008 0.000 0.766 52 S HN 0.574 nan 8.310 nan 0.000 0.517 56 Y N 1.158 121.329 120.300 -0.214 0.000 2.062 56 Y HA -0.333 4.217 4.550 0.000 0.000 0.273 56 Y C 1.819 177.557 175.900 -0.270 0.000 1.206 56 Y CA 2.565 60.441 58.100 -0.374 0.000 1.125 56 Y CB -0.321 37.675 38.460 -0.773 0.000 0.951 56 Y HN 0.087 nan 8.280 nan 0.000 0.501 57 W N 0.088 121.436 121.300 0.080 0.000 2.595 57 W HA -0.016 4.644 4.660 0.001 0.000 0.257 57 W C 2.180 178.657 176.519 -0.069 0.000 1.267 57 W CA 0.497 57.867 57.345 0.041 0.000 1.300 57 W CB -0.088 29.484 29.460 0.186 0.000 1.120 57 W HN -0.064 nan 8.180 nan 0.000 0.618 58 K N 0.613 121.067 120.400 0.091 0.000 2.097 58 K HA -0.157 4.163 4.320 0.001 0.000 0.206 58 K C 2.019 178.630 176.600 0.019 0.000 1.049 58 K CA 1.313 57.611 56.287 0.019 0.000 0.933 58 K CB -0.244 32.265 32.500 0.015 0.000 0.717 58 K HN 0.061 nan 8.250 nan 0.000 0.442 59 R N 0.702 121.209 120.500 0.012 0.000 2.090 59 R HA -0.069 4.272 4.340 0.001 0.000 0.228 59 R C 2.193 178.522 176.300 0.048 0.000 1.110 59 R CA 1.231 57.368 56.100 0.062 0.000 0.973 59 R CB -0.281 30.054 30.300 0.058 0.000 0.869 59 R HN 0.199 nan 8.270 nan 0.000 0.440 60 C N 0.404 119.705 119.300 0.002 0.000 2.398 60 C HA -0.131 4.330 4.460 0.001 0.000 0.276 60 C C 2.454 177.396 174.990 -0.081 0.000 1.222 60 C CA 0.544 59.538 59.018 -0.039 0.000 1.746 60 C CB -1.067 26.731 27.740 0.097 0.000 2.039 60 C HN 0.554 nan 8.230 nan 0.000 0.470 61 L N 1.183 122.398 121.223 -0.013 0.000 2.109 61 L HA -0.028 4.312 4.340 0.001 0.000 0.207 61 L C 2.407 179.293 176.870 0.026 0.000 1.086 61 L CA 1.905 56.738 54.840 -0.012 0.000 0.760 61 L CB -0.779 41.208 42.059 -0.120 0.000 0.910 61 L HN 0.080 nan 8.230 nan 0.000 0.437 62 K N 0.373 120.790 120.400 0.027 0.000 2.020 62 K HA -0.102 4.218 4.320 0.001 0.000 0.212 62 K C 2.043 178.648 176.600 0.008 0.000 1.050 62 K CA 1.824 58.160 56.287 0.083 0.000 0.929 62 K CB -1.334 31.274 32.500 0.180 0.000 0.714 62 K HN 0.425 nan 8.250 nan 0.000 0.443 63 G N -0.371 108.279 108.800 -0.250 0.000 2.446 63 G HA2 -0.278 3.682 3.960 0.001 0.000 0.217 63 G HA3 -0.278 3.682 3.960 0.001 0.000 0.217 63 G C 1.723 176.372 174.900 -0.419 0.000 1.168 63 G CA 0.847 45.412 45.100 -0.891 0.000 0.771 63 G HN 0.385 nan 8.290 nan 0.000 0.551 64 F N 1.107 120.824 119.950 -0.388 0.000 2.095 64 F HA -0.063 4.464 4.527 0.001 0.000 0.298 64 F C 2.858 178.525 175.800 -0.221 0.000 1.104 64 F CA 2.002 59.816 58.000 -0.309 0.000 1.232 64 F CB 0.111 38.980 39.000 -0.218 0.000 0.987 64 F HN 0.211 nan 8.300 nan 0.000 0.475 65 E N -0.244 119.972 120.200 0.027 0.000 2.106 65 E HA -0.207 4.144 4.350 0.001 0.000 0.192 65 E C 1.788 178.358 176.600 -0.051 0.000 0.984 65 E CA 1.170 57.567 56.400 -0.004 0.000 0.806 65 E CB -0.145 29.587 29.700 0.054 0.000 0.750 65 E HN 0.387 nan 8.360 nan 0.000 0.458 66 D N 0.573 120.971 120.400 -0.002 0.000 2.116 66 D HA -0.180 4.460 4.640 0.001 0.000 0.193 66 D C 1.865 178.170 176.300 0.008 0.000 0.998 66 D CA 1.491 55.541 54.000 0.084 0.000 0.836 66 D CB -0.297 40.671 40.800 0.280 0.000 0.951 66 D HN 0.172 nan 8.370 nan 0.000 0.449 67 A N 0.800 123.502 122.820 -0.196 0.000 1.902 67 A HA -0.029 4.291 4.320 0.001 0.000 0.217 67 A C 2.297 179.601 177.584 -0.468 0.000 1.181 67 A CA 2.257 53.941 52.037 -0.588 0.000 0.623 67 A CB -0.717 17.598 19.000 -1.142 0.000 0.818 67 A HN 0.241 nan 8.150 nan 0.000 0.443 68 A N -1.033 121.540 122.820 -0.412 0.000 1.933 68 A HA -0.194 4.126 4.320 0.001 0.000 0.218 68 A C 2.139 179.608 177.584 -0.192 0.000 1.175 68 A CA 1.796 53.636 52.037 -0.327 0.000 0.628 68 A CB -0.508 18.335 19.000 -0.263 0.000 0.814 68 A HN 0.626 nan 8.150 nan 0.000 0.444 69 Q N -0.716 119.004 119.800 -0.132 0.000 2.050 69 Q HA -0.095 4.245 4.340 0.001 0.000 0.202 69 Q C 2.280 178.231 176.000 -0.081 0.000 0.980 69 Q CA 1.611 57.371 55.803 -0.071 0.000 0.840 69 Q CB -0.358 28.362 28.738 -0.030 0.000 0.898 69 Q HN 0.653 nan 8.270 nan 0.000 0.424 70 A N 0.082 122.839 122.820 -0.105 0.000 1.933 70 A HA -0.145 4.175 4.320 0.001 0.000 0.218 70 A C 1.815 179.297 177.584 -0.170 0.000 1.175 70 A CA 1.154 53.124 52.037 -0.111 0.000 0.628 70 A CB -0.456 18.485 19.000 -0.097 0.000 0.814 70 A HN 0.413 nan 8.150 nan 0.000 0.444 71 L N -1.609 119.458 121.223 -0.259 0.000 2.567 71 L HA 0.082 4.422 4.340 0.001 0.000 0.225 71 L C 0.744 177.530 176.870 -0.140 0.000 1.119 71 L CA 0.346 54.983 54.840 -0.338 0.000 0.871 71 L CB -0.244 41.404 42.059 -0.685 0.000 1.036 71 L HN 0.522 nan 8.230 nan 0.000 0.459 72 N N 0.299 118.949 118.700 -0.083 0.000 2.758 72 N HA -0.157 4.583 4.740 0.001 0.000 0.248 72 N C -0.597 174.943 175.510 0.049 0.000 1.076 72 N CA 0.849 53.893 53.050 -0.010 0.000 0.696 72 N CB -0.989 37.503 38.487 0.008 0.000 0.979 72 N HN 0.250 nan 8.380 nan 0.000 0.550 73 V N -4.037 115.903 119.914 0.044 0.000 3.113 73 V HA 0.861 4.982 4.120 0.001 0.000 0.316 73 V C 0.721 176.872 176.094 0.094 0.000 1.125 73 V CA -0.486 61.897 62.300 0.137 0.000 1.026 73 V CB 2.032 34.055 31.823 0.333 0.000 1.080 73 V HN 0.086 nan 8.190 nan 0.000 0.444 74 T N 1.897 116.525 114.554 0.123 0.000 2.929 74 T HA 0.697 5.047 4.350 0.001 0.000 0.284 74 T C -0.161 174.617 174.700 0.130 0.000 1.014 74 T CA -0.091 62.062 62.100 0.088 0.000 1.051 74 T CB 1.448 70.351 68.868 0.058 0.000 1.028 74 T HN 1.415 nan 8.240 nan 0.000 0.485 75 V N 0.041 120.031 119.914 0.126 0.000 2.815 75 V HA 0.782 4.903 4.120 0.001 0.000 0.314 75 V C -0.744 175.470 176.094 0.200 0.000 1.064 75 V CA -0.904 61.529 62.300 0.222 0.000 0.952 75 V CB 1.892 33.902 31.823 0.312 0.000 1.020 75 V HN 0.883 nan 8.190 nan 0.000 0.439 76 E N 1.468 121.805 120.200 0.230 0.000 2.266 76 E HA 0.456 4.806 4.350 0.001 0.000 0.268 76 E C -2.122 174.581 176.600 0.171 0.000 0.879 76 E CA -0.615 55.882 56.400 0.162 0.000 0.762 76 E CB 2.884 32.638 29.700 0.089 0.000 1.199 76 E HN 0.831 nan 8.360 nan 0.000 0.422 77 Y N 3.082 123.396 120.300 0.024 0.000 2.328 77 Y HA 0.437 4.987 4.550 0.001 0.000 0.337 77 Y C -0.819 175.056 175.900 -0.041 0.000 0.966 77 Y CA -0.554 57.524 58.100 -0.036 0.000 1.136 77 Y CB 0.674 39.118 38.460 -0.028 0.000 1.170 77 Y HN 0.376 nan 8.280 nan 0.000 0.470 78 R N 3.314 123.484 120.500 -0.551 0.000 2.855 78 R HA 0.843 5.183 4.340 0.001 0.000 0.266 78 R C -1.022 174.947 176.300 -0.552 0.000 1.034 78 R CA -0.975 54.894 56.100 -0.386 0.000 0.944 78 R CB 1.761 31.945 30.300 -0.192 0.000 1.219 78 R HN 0.912 nan 8.270 nan 0.000 0.474 79 G N -0.753 107.860 108.800 -0.311 0.000 2.387 79 G HA2 0.459 4.419 3.960 0.001 0.000 0.294 79 G HA3 0.459 4.419 3.960 0.001 0.000 0.294 79 G C -1.619 173.213 174.900 -0.114 0.000 1.509 79 G CA -0.301 44.635 45.100 -0.273 0.000 0.806 79 G HN 0.572 nan 8.290 nan 0.000 0.546 80 A N 0.022 122.804 122.820 -0.063 0.000 2.491 80 A HA 0.596 4.917 4.320 0.001 0.000 0.261 80 A C 1.608 179.223 177.584 0.051 0.000 1.101 80 A CA 1.057 53.097 52.037 0.005 0.000 0.772 80 A CB 0.545 19.562 19.000 0.029 0.000 1.043 80 A HN 2.177 nan 8.150 nan 0.000 0.501 81 A N 2.365 125.221 122.820 0.059 0.000 2.066 81 A HA 0.067 4.388 4.320 0.001 0.000 0.218 81 A C 1.205 178.871 177.584 0.137 0.000 1.157 81 A CA 0.947 53.042 52.037 0.097 0.000 0.670 81 A CB -0.104 18.944 19.000 0.080 0.000 0.804 81 A HN 0.803 nan 8.150 nan 0.000 0.453 82 Q N -2.374 117.505 119.800 0.132 0.000 2.333 82 Q HA 0.313 4.654 4.340 0.001 0.000 0.266 82 Q C -1.263 174.879 176.000 0.236 0.000 1.053 82 Q CA -0.765 55.142 55.803 0.173 0.000 0.890 82 Q CB 0.505 29.317 28.738 0.124 0.000 1.337 82 Q HN 0.371 nan 8.270 nan 0.000 0.474 83 Y N 2.050 122.436 120.300 0.144 0.000 2.568 83 Y HA 0.116 4.666 4.550 0.001 0.000 0.338 83 Y C -0.761 175.165 175.900 0.043 0.000 1.245 83 Y CA 0.218 58.398 58.100 0.133 0.000 1.667 83 Y CB 0.047 38.579 38.460 0.120 0.000 1.568 83 Y HN 0.292 nan 8.280 nan 0.000 0.471 84 D N 4.945 125.252 120.400 -0.155 0.000 2.763 84 D HA 0.132 4.773 4.640 0.001 0.000 0.235 84 D C 0.562 176.748 176.300 -0.190 0.000 1.334 84 D CA -0.317 53.614 54.000 -0.116 0.000 0.950 84 D CB 0.961 41.749 40.800 -0.020 0.000 1.433 84 D HN 0.514 nan 8.370 nan 0.000 0.580 85 I N 2.178 122.619 120.570 -0.214 0.000 2.142 85 I HA -0.286 3.884 4.170 0.001 0.000 0.240 85 I C 2.299 178.334 176.117 -0.135 0.000 1.078 85 I CA 1.062 62.235 61.300 -0.211 0.000 1.343 85 I CB -0.043 37.848 38.000 -0.181 0.000 1.046 85 I HN 0.432 nan 8.210 nan 0.000 0.405 86 Q N 1.256 120.999 119.800 -0.095 0.000 2.124 86 Q HA -0.263 4.077 4.340 0.001 0.000 0.202 86 Q C 1.959 177.923 176.000 -0.061 0.000 0.977 86 Q CA 1.850 57.612 55.803 -0.068 0.000 0.850 86 Q CB -0.269 28.439 28.738 -0.049 0.000 0.901 86 Q HN 0.474 nan 8.270 nan 0.000 0.429 87 E N -0.372 119.793 120.200 -0.058 0.000 2.038 87 E HA -0.276 4.075 4.350 0.001 0.000 0.195 87 E C 1.985 178.553 176.600 -0.054 0.000 1.000 87 E CA 1.342 57.716 56.400 -0.044 0.000 0.803 87 E CB -0.125 29.558 29.700 -0.027 0.000 0.750 87 E HN 0.566 nan 8.360 nan 0.000 0.448 88 Q N 0.183 119.938 119.800 -0.075 0.000 2.124 88 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 88 Q C 2.267 178.222 176.000 -0.075 0.000 0.977 88 Q CA 1.265 57.022 55.803 -0.077 0.000 0.850 88 Q CB -0.051 28.632 28.738 -0.091 0.000 0.901 88 Q HN 0.375 nan 8.270 nan 0.000 0.429 89 I N -0.030 120.493 120.570 -0.078 0.000 2.127 89 I HA -0.318 3.853 4.170 0.001 0.000 0.241 89 I C 2.282 178.369 176.117 -0.051 0.000 1.075 89 I CA 1.588 62.849 61.300 -0.066 0.000 1.334 89 I CB -0.450 37.511 38.000 -0.066 0.000 1.040 89 I HN 0.192 nan 8.210 nan 0.000 0.405 90 T N 0.318 114.844 114.554 -0.046 0.000 2.720 90 T HA -0.159 4.191 4.350 0.001 0.000 0.268 90 T C 1.986 176.663 174.700 -0.038 0.000 1.037 90 T CA 1.483 63.560 62.100 -0.037 0.000 1.144 90 T CB -0.354 68.495 68.868 -0.032 0.000 0.864 90 T HN 0.110 nan 8.240 nan 0.000 0.444 91 V N 1.360 121.246 119.914 -0.047 0.000 2.343 91 V HA -0.105 4.015 4.120 0.001 0.000 0.247 91 V C 2.367 178.430 176.094 -0.053 0.000 1.051 91 V CA 1.343 63.611 62.300 -0.054 0.000 1.036 91 V CB -0.627 31.152 31.823 -0.073 0.000 0.654 91 V HN 0.338 nan 8.190 nan 0.000 0.451 92 L N 0.309 121.501 121.223 -0.052 0.000 2.093 92 L HA -0.115 4.226 4.340 0.001 0.000 0.208 92 L C 2.332 179.185 176.870 -0.029 0.000 1.085 92 L CA 1.802 56.617 54.840 -0.041 0.000 0.755 92 L CB -0.745 41.290 42.059 -0.040 0.000 0.904 92 L HN 0.395 nan 8.230 nan 0.000 0.435 93 E N -0.955 119.227 120.200 -0.030 0.000 2.077 93 E HA -0.240 4.110 4.350 0.001 0.000 0.193 93 E C 2.096 178.684 176.600 -0.020 0.000 0.989 93 E CA 1.213 57.600 56.400 -0.022 0.000 0.800 93 E CB -0.174 29.512 29.700 -0.023 0.000 0.746 93 E HN 0.543 nan 8.360 nan 0.000 0.452 94 Q N 0.275 120.061 119.800 -0.023 0.000 2.084 94 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 94 Q C 2.275 178.262 176.000 -0.021 0.000 0.978 94 Q CA 1.436 57.226 55.803 -0.021 0.000 0.844 94 Q CB -0.446 28.278 28.738 -0.023 0.000 0.898 94 Q HN 0.280 nan 8.270 nan 0.000 0.426 95 A N 0.993 123.798 122.820 -0.025 0.000 1.883 95 A HA -0.179 4.141 4.320 0.001 0.000 0.217 95 A C 2.219 179.796 177.584 -0.013 0.000 1.186 95 A CA 1.341 53.365 52.037 -0.021 0.000 0.624 95 A CB -0.776 18.210 19.000 -0.022 0.000 0.822 95 A HN 0.326 nan 8.150 nan 0.000 0.444 96 I N -0.043 120.522 120.570 -0.008 0.000 2.163 96 I HA -0.326 3.844 4.170 0.001 0.000 0.243 96 I C 2.892 179.006 176.117 -0.006 0.000 1.085 96 I CA 1.197 62.496 61.300 -0.002 0.000 1.347 96 I CB -0.379 37.621 38.000 0.001 0.000 1.044 96 I HN 0.348 nan 8.210 nan 0.000 0.408 97 A N 0.167 122.982 122.820 -0.009 0.000 2.139 97 A HA -0.265 4.055 4.320 0.001 0.000 0.221 97 A C 2.257 179.833 177.584 -0.013 0.000 1.159 97 A CA 1.862 53.893 52.037 -0.010 0.000 0.662 97 A CB -0.502 18.491 19.000 -0.011 0.000 0.796 97 A HN 0.369 nan 8.150 nan 0.000 0.463 98 K N -1.203 119.188 120.400 -0.017 0.000 2.361 98 K HA 0.006 4.327 4.320 0.001 0.000 0.196 98 K C 0.341 176.922 176.600 -0.030 0.000 1.039 98 K CA 0.501 56.775 56.287 -0.022 0.000 1.001 98 K CB 0.068 32.554 32.500 -0.023 0.000 0.795 98 K HN 0.372 nan 8.250 nan 0.000 0.495 99 N N 0.974 119.658 118.700 -0.027 0.000 2.696 99 N HA -0.110 4.630 4.740 0.001 0.000 0.256 99 N C -2.750 172.718 175.510 -0.069 0.000 1.031 99 N CA 0.438 53.468 53.050 -0.033 0.000 0.730 99 N CB -0.386 38.087 38.487 -0.024 0.000 0.894 99 N HN 0.208 nan 8.380 nan 0.000 0.544 100 P HA 0.259 nan 4.420 nan 0.000 0.276 100 P C 0.563 177.702 177.300 -0.268 0.000 1.261 100 P CA 0.049 63.049 63.100 -0.167 0.000 0.800 100 P CB 0.439 32.066 31.700 -0.122 0.000 1.066 101 A N 0.199 122.684 122.820 -0.559 0.000 2.070 101 A HA 0.278 4.599 4.320 0.001 0.000 0.220 101 A C 1.116 178.394 177.584 -0.509 0.000 1.159 101 A CA 1.693 53.182 52.037 -0.913 0.000 0.656 101 A CB -1.093 16.842 19.000 -1.776 0.000 0.800 101 A HN 0.836 nan 8.150 nan 0.000 0.453 102 G N -2.250 106.379 108.800 -0.285 0.000 2.466 102 G HA2 0.483 4.443 3.960 0.001 0.000 0.291 102 G HA3 0.483 4.443 3.960 0.001 0.000 0.291 102 G C -1.481 173.532 174.900 0.187 0.000 1.460 102 G CA -0.679 44.486 45.100 0.108 0.000 0.791 102 G HN 0.192 nan 8.290 nan 0.000 0.505 103 I N 0.602 121.311 120.570 0.232 0.000 2.498 103 I HA 0.636 4.806 4.170 0.001 0.000 0.290 103 I C 0.182 176.463 176.117 0.274 0.000 1.032 103 I CA -0.959 60.470 61.300 0.214 0.000 1.073 103 I CB 2.196 40.277 38.000 0.136 0.000 1.251 103 I HN 0.751 nan 8.210 nan 0.000 0.426 104 A N 7.587 130.566 122.820 0.265 0.000 2.331 104 A HA 0.856 5.176 4.320 0.001 0.000 0.320 104 A C -1.011 176.785 177.584 0.353 0.000 1.138 104 A CA -0.504 51.730 52.037 0.329 0.000 0.790 104 A CB 1.319 20.467 19.000 0.247 0.000 1.206 104 A HN 0.745 nan 8.150 nan 0.000 0.470 105 I N 1.707 122.490 120.570 0.356 0.000 2.619 105 I HA 0.510 4.680 4.170 0.001 0.000 0.292 105 I C -0.454 175.534 176.117 -0.214 0.000 1.100 105 I CA -0.332 61.028 61.300 0.100 0.000 1.043 105 I CB 2.205 40.228 38.000 0.038 0.000 1.239 105 I HN 0.553 nan 8.210 nan 0.000 0.420 106 S N 6.040 121.411 115.700 -0.547 0.000 2.422 106 S HA 0.691 5.161 4.470 0.001 0.000 0.298 106 S C -0.121 174.501 174.600 0.036 0.000 1.118 106 S CA -0.462 57.491 58.200 -0.411 0.000 1.083 106 S CB 0.786 63.715 63.200 -0.453 0.000 0.971 106 S HN 0.685 nan 8.310 nan 0.000 0.478 107 A N 5.771 128.611 122.820 0.033 0.000 2.347 107 A HA 0.368 4.688 4.320 0.001 0.000 0.287 107 A C 1.223 178.719 177.584 -0.148 0.000 1.199 107 A CA -0.520 51.492 52.037 -0.041 0.000 0.851 107 A CB -0.185 18.770 19.000 -0.075 0.000 1.118 107 A HN 1.065 nan 8.150 nan 0.000 0.525 108 I N 1.023 121.342 120.570 -0.419 0.000 2.315 108 I HA -0.125 4.046 4.170 0.001 0.000 0.251 108 I C 0.221 176.007 176.117 -0.551 0.000 1.125 108 I CA 1.572 62.267 61.300 -1.009 0.000 1.392 108 I CB 0.156 37.447 38.000 -1.181 0.000 1.065 108 I HN 0.688 nan 8.210 nan 0.000 0.424 109 D N -1.054 119.149 120.400 -0.329 0.000 2.934 109 D HA 0.209 4.849 4.640 0.001 0.000 0.230 109 D C -2.191 174.015 176.300 -0.155 0.000 1.204 109 D CA -1.596 52.278 54.000 -0.210 0.000 0.873 109 D CB 2.318 43.002 40.800 -0.193 0.000 1.645 109 D HN -0.165 nan 8.370 nan 0.000 0.502 110 P HA -0.020 nan 4.420 nan 0.000 0.223 110 P C 1.209 178.442 177.300 -0.112 0.000 1.151 110 P CA 0.475 63.502 63.100 -0.121 0.000 0.787 110 P CB 0.679 32.313 31.700 -0.111 0.000 0.788 111 V N -0.521 119.332 119.914 -0.103 0.000 2.806 111 V HA 0.040 4.160 4.120 0.001 0.000 0.239 111 V C 2.126 178.163 176.094 -0.095 0.000 1.113 111 V CA 1.036 63.281 62.300 -0.091 0.000 1.137 111 V CB -0.661 31.116 31.823 -0.076 0.000 0.865 111 V HN -0.053 nan 8.190 nan 0.000 0.482 112 E N 0.331 120.470 120.200 -0.102 0.000 2.418 112 E HA -0.013 4.337 4.350 0.001 0.000 0.197 112 E C 1.672 178.211 176.600 -0.102 0.000 1.026 112 E CA 0.692 57.033 56.400 -0.098 0.000 0.862 112 E CB 0.181 29.817 29.700 -0.106 0.000 0.799 112 E HN 0.366 nan 8.360 nan 0.000 0.518 113 L N -0.147 121.009 121.223 -0.111 0.000 2.590 113 L HA 0.054 4.395 4.340 0.001 0.000 0.227 113 L C 2.017 178.831 176.870 -0.095 0.000 1.099 113 L CA 0.598 55.377 54.840 -0.102 0.000 0.872 113 L CB 0.019 42.013 42.059 -0.109 0.000 1.088 113 L HN -0.052 nan 8.230 nan 0.000 0.479 114 T N -0.507 113.985 114.554 -0.104 0.000 2.665 114 T HA -0.219 4.132 4.350 0.001 0.000 0.268 114 T C 1.362 175.986 174.700 -0.127 0.000 1.035 114 T CA 1.876 63.901 62.100 -0.124 0.000 1.151 114 T CB -0.173 68.614 68.868 -0.134 0.000 0.862 114 T HN 0.290 nan 8.240 nan 0.000 0.438 115 D N 0.684 121.024 120.400 -0.101 0.000 2.144 115 D HA -0.050 4.591 4.640 0.001 0.000 0.199 115 D C 2.351 178.609 176.300 -0.070 0.000 0.984 115 D CA 1.187 55.135 54.000 -0.086 0.000 0.834 115 D CB -0.523 40.239 40.800 -0.063 0.000 0.955 115 D HN 0.381 nan 8.370 nan 0.000 0.465 116 T N 0.891 115.407 114.554 -0.064 0.000 2.821 116 T HA -0.024 4.326 4.350 0.001 0.000 0.267 116 T C 2.264 176.940 174.700 -0.041 0.000 1.046 116 T CA 0.382 62.453 62.100 -0.048 0.000 1.139 116 T CB -0.057 68.782 68.868 -0.048 0.000 0.871 116 T HN 0.145 nan 8.240 nan 0.000 0.454 117 I N 1.803 122.340 120.570 -0.055 0.000 2.226 117 I HA -0.186 3.984 4.170 0.001 0.000 0.245 117 I C 2.252 178.343 176.117 -0.043 0.000 1.100 117 I CA 0.962 62.237 61.300 -0.042 0.000 1.374 117 I CB -0.343 37.622 38.000 -0.058 0.000 1.057 117 I HN 0.153 nan 8.210 nan 0.000 0.413 118 N N 0.960 119.608 118.700 -0.086 0.000 2.364 118 N HA -0.144 4.596 4.740 0.001 0.000 0.183 118 N C 1.624 177.135 175.510 0.001 0.000 1.022 118 N CA 0.998 54.008 53.050 -0.067 0.000 0.883 118 N CB -0.183 38.215 38.487 -0.148 0.000 0.965 118 N HN 0.401 nan 8.380 nan 0.000 0.438 119 K N 0.557 120.952 120.400 -0.009 0.000 2.097 119 K HA 0.066 4.386 4.320 0.001 0.000 0.205 119 K C 2.001 178.616 176.600 0.023 0.000 1.050 119 K CA 1.010 57.302 56.287 0.008 0.000 0.938 119 K CB -0.020 32.478 32.500 -0.003 0.000 0.718 119 K HN 0.110 nan 8.250 nan 0.000 0.442 120 A N 1.101 123.936 122.820 0.025 0.000 1.873 120 A HA -0.114 4.207 4.320 0.001 0.000 0.215 120 A C 2.371 180.000 177.584 0.076 0.000 1.186 120 A CA 1.301 53.367 52.037 0.047 0.000 0.616 120 A CB -0.700 18.333 19.000 0.055 0.000 0.823 120 A HN 0.044 nan 8.150 nan 0.000 0.442 121 V N 0.982 120.940 119.914 0.073 0.000 2.252 121 V HA -0.287 3.833 4.120 0.001 0.000 0.249 121 V C 2.097 178.250 176.094 0.099 0.000 1.056 121 V CA 2.423 64.781 62.300 0.096 0.000 1.022 121 V CB -0.873 30.980 31.823 0.050 0.000 0.641 121 V HN 0.514 nan 8.190 nan 0.000 0.445 122 D N 0.203 120.649 120.400 0.077 0.000 2.264 122 D HA -0.061 4.579 4.640 0.001 0.000 0.208 122 D C 1.980 178.311 176.300 0.051 0.000 0.966 122 D CA 1.409 55.447 54.000 0.063 0.000 0.864 122 D CB -0.165 40.666 40.800 0.053 0.000 0.933 122 D HN 0.495 nan 8.370 nan 0.000 0.499 123 A N -0.284 122.566 122.820 0.050 0.000 2.208 123 A HA 0.388 4.708 4.320 0.001 0.000 0.209 123 A C 1.755 179.367 177.584 0.048 0.000 1.161 123 A CA 1.054 53.115 52.037 0.040 0.000 0.782 123 A CB -0.062 18.957 19.000 0.031 0.000 0.816 123 A HN 0.237 nan 8.150 nan 0.000 0.477 124 G N -0.984 107.858 108.800 0.071 0.000 2.131 124 G HA2 -0.187 3.773 3.960 0.001 0.000 0.223 124 G HA3 -0.187 3.773 3.960 0.001 0.000 0.223 124 G C -0.031 174.918 174.900 0.081 0.000 0.990 124 G CA 0.124 45.268 45.100 0.072 0.000 0.671 124 G HN 0.449 nan 8.290 nan 0.000 0.521 125 I N 1.674 122.305 120.570 0.103 0.000 2.304 125 I HA 0.298 4.468 4.170 0.001 0.000 0.291 125 I C -1.948 174.279 176.117 0.182 0.000 1.018 125 I CA -2.447 58.916 61.300 0.105 0.000 1.260 125 I CB 1.479 39.526 38.000 0.077 0.000 1.390 125 I HN -0.171 nan 8.210 nan 0.000 0.475 126 P HA 0.101 nan 4.420 nan 0.000 0.262 126 P C -0.705 176.777 177.300 0.303 0.000 1.182 126 P CA 0.390 63.593 63.100 0.171 0.000 0.761 126 P CB 0.515 32.287 31.700 0.121 0.000 0.795 127 I N 3.545 124.412 120.570 0.494 0.000 2.607 127 I HA 0.472 4.642 4.170 0.001 0.000 0.290 127 I C -1.088 175.264 176.117 0.391 0.000 1.129 127 I CA -1.084 60.428 61.300 0.353 0.000 1.042 127 I CB 1.907 40.043 38.000 0.226 0.000 1.242 127 I HN 0.117 nan 8.210 nan 0.000 0.421 128 V N 5.125 125.252 119.914 0.356 0.000 2.769 128 V HA 0.656 4.777 4.120 0.001 0.000 0.312 128 V C -1.148 175.168 176.094 0.370 0.000 1.061 128 V CA -0.758 61.765 62.300 0.373 0.000 0.931 128 V CB 1.735 33.798 31.823 0.401 0.000 1.010 128 V HN 0.575 nan 8.190 nan 0.000 0.433 129 L N 4.602 126.064 121.223 0.399 0.000 2.334 129 L HA 0.743 5.083 4.340 0.001 0.000 0.277 129 L C -0.196 177.015 176.870 0.569 0.000 1.075 129 L CA -0.090 55.009 54.840 0.431 0.000 0.804 129 L CB 0.941 43.250 42.059 0.417 0.000 1.174 129 L HN 0.899 nan 8.230 nan 0.000 0.438 130 F N -0.172 119.994 119.950 0.359 0.000 2.588 130 F HA 0.648 5.175 4.527 0.000 0.000 0.314 130 F C 0.654 176.710 175.800 0.427 0.000 1.069 130 F CA -0.873 57.276 58.000 0.247 0.000 0.931 130 F CB 1.275 40.363 39.000 0.147 0.000 1.260 130 F HN 0.599 nan 8.300 nan 0.000 0.465 131 D N 0.797 121.420 120.400 0.372 0.000 4.173 131 D HA -0.229 4.411 4.640 0.001 0.000 0.206 131 D C -0.595 176.017 176.300 0.520 0.000 1.143 131 D CA 2.194 56.455 54.000 0.434 0.000 2.351 131 D CB -1.355 39.741 40.800 0.495 0.000 1.180 131 D HN 0.701 nan 8.370 nan 0.000 0.409 132 S N 0.175 116.123 115.700 0.413 0.000 2.552 132 S HA 0.727 5.197 4.470 0.001 0.000 0.314 132 S C 0.205 174.869 174.600 0.106 0.000 1.099 132 S CA -0.487 57.869 58.200 0.261 0.000 1.070 132 S CB 1.812 65.149 63.200 0.229 0.000 0.998 132 S HN 0.663 nan 8.310 nan 0.000 0.474 133 G N 1.258 109.891 108.800 -0.279 0.000 2.537 133 G HA2 0.651 4.612 3.960 0.001 0.000 0.297 133 G HA3 0.651 4.612 3.960 0.001 0.000 0.297 133 G C -0.557 174.168 174.900 -0.292 0.000 1.310 133 G CA -0.719 44.031 45.100 -0.583 0.000 1.027 133 G HN 0.950 nan 8.290 nan 0.000 0.505 134 A N -0.030 122.638 122.820 -0.252 0.000 3.300 134 A HA 0.619 4.940 4.320 0.001 0.000 0.300 134 A C -1.612 175.883 177.584 -0.148 0.000 1.099 134 A CA -0.752 51.187 52.037 -0.164 0.000 0.846 134 A CB 1.234 20.166 19.000 -0.115 0.000 1.255 134 A HN 0.309 nan 8.150 nan 0.000 0.519 135 P HA -0.164 nan 4.420 nan 0.000 0.217 135 P C 0.422 177.678 177.300 -0.075 0.000 1.148 135 P CA 1.373 64.394 63.100 -0.131 0.000 0.828 135 P CB 0.289 31.909 31.700 -0.132 0.000 0.783 136 D N -1.013 119.338 120.400 -0.080 0.000 2.340 136 D HA 0.017 4.658 4.640 0.001 0.000 0.220 136 D C 0.953 177.197 176.300 -0.092 0.000 1.039 136 D CA 0.356 54.319 54.000 -0.062 0.000 0.866 136 D CB 0.019 40.782 40.800 -0.061 0.000 0.913 136 D HN 0.273 nan 8.370 nan 0.000 0.523 137 S N -0.127 115.503 115.700 -0.116 0.000 2.669 137 S HA 0.134 4.604 4.470 0.001 0.000 0.270 137 S C 0.725 175.256 174.600 -0.116 0.000 1.225 137 S CA -0.499 57.575 58.200 -0.210 0.000 0.991 137 S CB 0.795 63.906 63.200 -0.148 0.000 0.987 137 S HN 0.112 nan 8.310 nan 0.000 0.552 138 H N 0.230 119.266 119.070 -0.057 0.000 2.567 138 H HA 0.480 5.036 4.556 0.001 0.000 0.294 138 H C 0.969 176.192 175.328 -0.174 0.000 1.050 138 H CA 0.061 56.057 56.048 -0.085 0.000 1.168 138 H CB -1.451 28.264 29.762 -0.077 0.000 1.422 138 H HN 0.753 nan 8.280 nan 0.000 0.562 139 A N 0.156 122.945 122.820 -0.051 0.000 2.448 139 A HA 0.023 4.343 4.320 0.001 0.000 0.239 139 A C 0.596 178.138 177.584 -0.070 0.000 1.080 139 A CA -0.154 51.825 52.037 -0.097 0.000 0.779 139 A CB 0.177 19.199 19.000 0.036 0.000 1.026 139 A HN 0.537 nan 8.150 nan 0.000 0.499 140 H N -0.157 119.025 119.070 0.187 0.000 2.547 140 H HA 0.311 4.867 4.556 0.001 0.000 0.272 140 H C 0.581 176.043 175.328 0.224 0.000 0.989 140 H CA 1.324 57.483 56.048 0.185 0.000 1.214 140 H CB 0.297 30.163 29.762 0.173 0.000 1.389 140 H HN 0.610 nan 8.280 nan 0.000 0.577 141 S N -0.990 114.925 115.700 0.358 0.000 2.727 141 S HA 0.254 4.724 4.470 0.001 0.000 0.275 141 S C -2.393 172.483 174.600 0.460 0.000 0.995 141 S CA -0.917 57.526 58.200 0.405 0.000 0.893 141 S CB 0.051 63.543 63.200 0.486 0.000 1.135 141 S HN 0.129 nan 8.310 nan 0.000 0.460 142 F N 2.945 123.087 119.950 0.321 0.000 2.547 142 F HA 0.815 5.342 4.527 0.000 0.000 0.316 142 F C -2.000 174.026 175.800 0.377 0.000 1.121 142 F CA -0.766 57.430 58.000 0.326 0.000 0.911 142 F CB 1.249 40.416 39.000 0.278 0.000 1.179 142 F HN 0.469 nan 8.300 nan 0.000 0.443 143 L N 6.167 127.165 121.223 -0.374 0.000 2.342 143 L HA 0.902 5.242 4.340 0.001 0.000 0.276 143 L C -0.023 176.496 176.870 -0.585 0.000 0.997 143 L CA -0.090 54.527 54.840 -0.371 0.000 0.838 143 L CB 1.429 43.420 42.059 -0.114 0.000 1.224 143 L HN 0.900 nan 8.230 nan 0.000 0.416 144 G N 0.683 109.176 108.800 -0.512 0.000 2.356 144 G HA2 0.350 4.311 3.960 0.001 0.000 0.294 144 G HA3 0.350 4.311 3.960 0.001 0.000 0.294 144 G C -1.199 173.812 174.900 0.186 0.000 1.423 144 G CA -0.679 44.290 45.100 -0.219 0.000 0.806 144 G HN 0.188 nan 8.290 nan 0.000 0.527 145 T N 1.255 115.994 114.554 0.308 0.000 2.926 145 T HA 0.236 4.587 4.350 0.001 0.000 0.307 145 T C 0.569 175.520 174.700 0.417 0.000 1.059 145 T CA 0.036 62.343 62.100 0.344 0.000 1.122 145 T CB 0.640 69.710 68.868 0.335 0.000 0.972 145 T HN 0.505 nan 8.240 nan 0.000 0.545 146 N N 2.705 121.645 118.700 0.400 0.000 2.521 146 N HA 0.093 4.834 4.740 0.001 0.000 0.236 146 N C 0.806 176.490 175.510 0.290 0.000 1.067 146 N CA -0.275 52.981 53.050 0.342 0.000 0.939 146 N CB 0.149 38.855 38.487 0.366 0.000 1.201 146 N HN 0.413 nan 8.380 nan 0.000 0.511 147 N N 2.150 120.991 118.700 0.236 0.000 2.244 147 N HA -0.194 4.547 4.740 0.001 0.000 0.183 147 N C 1.132 176.772 175.510 0.216 0.000 1.016 147 N CA 0.825 53.988 53.050 0.188 0.000 0.866 147 N CB -0.154 38.369 38.487 0.060 0.000 0.980 147 N HN 0.621 nan 8.380 nan 0.000 0.430 148 Y N 2.388 122.761 120.300 0.121 0.000 2.145 148 Y HA -0.162 4.389 4.550 0.001 0.000 0.286 148 Y C 1.943 177.939 175.900 0.160 0.000 1.145 148 Y CA 1.622 59.797 58.100 0.125 0.000 1.148 148 Y CB -0.325 38.190 38.460 0.092 0.000 0.981 148 Y HN -0.014 nan 8.280 nan 0.000 0.507 149 N N 0.369 119.304 118.700 0.391 0.000 2.142 149 N HA -0.133 4.607 4.740 0.001 0.000 0.186 149 N C 1.992 177.636 175.510 0.223 0.000 1.023 149 N CA 1.419 54.656 53.050 0.312 0.000 0.852 149 N CB -0.838 37.830 38.487 0.301 0.000 0.998 149 N HN 0.514 nan 8.380 nan 0.000 0.424 150 A N 0.785 123.758 122.820 0.255 0.000 1.917 150 A HA 0.028 4.349 4.320 0.001 0.000 0.219 150 A C 1.563 179.305 177.584 0.263 0.000 1.182 150 A CA 1.576 53.785 52.037 0.288 0.000 0.633 150 A CB -1.299 17.997 19.000 0.494 0.000 0.819 150 A HN 0.342 nan 8.150 nan 0.000 0.448 154 A N 1.419 124.185 122.820 -0.089 0.000 1.908 154 A HA 0.173 4.494 4.320 0.001 0.000 0.218 154 A C 2.261 179.749 177.584 -0.159 0.000 1.181 154 A CA 2.637 54.515 52.037 -0.266 0.000 0.627 154 A CB -0.876 17.619 19.000 -0.842 0.000 0.818 154 A HN 0.383 nan 8.150 nan 0.000 0.445 155 A N -1.249 121.472 122.820 -0.166 0.000 1.883 155 A HA -0.132 4.189 4.320 0.001 0.000 0.217 155 A C 2.096 179.369 177.584 -0.517 0.000 1.186 155 A CA 1.767 53.480 52.037 -0.541 0.000 0.624 155 A CB -0.873 17.694 19.000 -0.721 0.000 0.822 155 A HN 0.582 nan 8.150 nan 0.000 0.444 156 Y N -0.055 120.124 120.300 -0.202 0.000 2.181 156 Y HA -0.016 4.535 4.550 0.000 0.000 0.288 156 Y C 1.589 177.358 175.900 -0.217 0.000 1.146 156 Y CA 1.391 59.380 58.100 -0.185 0.000 1.164 156 Y CB -0.446 38.010 38.460 -0.007 0.000 0.982 156 Y HN 0.260 nan 8.280 nan 0.000 0.515 160 E N 0.673 120.766 120.200 -0.179 0.000 2.072 160 E HA -0.046 4.305 4.350 0.001 0.000 0.190 160 E C 1.628 178.194 176.600 -0.058 0.000 0.982 160 E CA 1.188 57.544 56.400 -0.073 0.000 0.803 160 E CB -0.146 29.532 29.700 -0.037 0.000 0.755 160 E HN 0.620 nan 8.360 nan 0.000 0.453 161 L N 0.643 121.825 121.223 -0.068 0.000 2.265 161 L HA -0.116 4.225 4.340 0.001 0.000 0.215 161 L C 2.082 178.927 176.870 -0.042 0.000 1.117 161 L CA 0.695 55.508 54.840 -0.045 0.000 0.782 161 L CB -0.040 41.994 42.059 -0.042 0.000 0.914 161 L HN 0.242 nan 8.230 nan 0.000 0.441 162 L N -1.209 119.976 121.223 -0.064 0.000 2.728 162 L HA 0.119 4.460 4.340 0.001 0.000 0.238 162 L C -0.105 176.745 176.870 -0.034 0.000 1.143 162 L CA -0.277 54.534 54.840 -0.049 0.000 0.937 162 L CB 0.042 42.060 42.059 -0.067 0.000 1.225 162 L HN 0.120 nan 8.230 nan 0.000 0.507 163 D N 1.504 121.887 120.400 -0.028 0.000 2.702 163 D HA -0.213 4.428 4.640 0.001 0.000 0.233 163 D C 1.336 177.639 176.300 0.006 0.000 1.164 163 D CA 1.294 55.291 54.000 -0.005 0.000 0.638 163 D CB -1.156 39.648 40.800 0.006 0.000 1.041 163 D HN 0.608 nan 8.370 nan 0.000 0.422 164 G N -0.298 108.485 108.800 -0.028 0.000 2.153 164 G HA2 -0.285 3.675 3.960 0.001 0.000 0.252 164 G HA3 -0.285 3.675 3.960 0.001 0.000 0.252 164 G C -0.000 174.916 174.900 0.027 0.000 0.994 164 G CA 0.772 45.882 45.100 0.017 0.000 0.698 164 G HN 0.787 nan 8.290 nan 0.000 0.521 165 E N -1.694 118.501 120.200 -0.008 0.000 2.366 165 E HA 0.727 5.077 4.350 0.001 0.000 0.278 165 E C 0.003 176.596 176.600 -0.012 0.000 0.923 165 E CA -0.654 55.747 56.400 0.002 0.000 0.761 165 E CB 2.024 31.734 29.700 0.017 0.000 1.231 165 E HN 1.720 nan 8.360 nan 0.000 0.443 166 G N 1.191 109.987 108.800 -0.008 0.000 2.347 166 G HA2 0.072 4.032 3.960 0.001 0.000 0.321 166 G HA3 0.072 4.032 3.960 0.001 0.000 0.321 166 G C -1.543 173.352 174.900 -0.008 0.000 1.412 166 G CA -1.070 44.028 45.100 -0.004 0.000 0.990 166 G HN 0.550 nan 8.290 nan 0.000 0.637 167 E N -0.509 119.690 120.200 -0.002 0.000 2.259 167 E HA 0.480 4.830 4.350 0.001 0.000 0.281 167 E C 0.446 177.031 176.600 -0.025 0.000 1.037 167 E CA -0.478 55.911 56.400 -0.018 0.000 0.854 167 E CB 1.982 31.677 29.700 -0.008 0.000 1.051 167 E HN 1.016 nan 8.360 nan 0.000 0.409 168 V N -0.535 119.363 119.914 -0.027 0.000 3.001 168 V HA 0.947 5.067 4.120 0.001 0.000 0.314 168 V C -0.651 175.435 176.094 -0.014 0.000 1.099 168 V CA -0.866 61.444 62.300 0.017 0.000 0.989 168 V CB 1.776 33.670 31.823 0.118 0.000 1.040 168 V HN 0.690 nan 8.190 nan 0.000 0.434 169 A N 2.130 124.948 122.820 -0.003 0.000 2.430 169 A HA 0.984 5.304 4.320 0.001 0.000 0.300 169 A C -0.970 176.615 177.584 0.002 0.000 1.124 169 A CA -0.778 51.233 52.037 -0.043 0.000 0.766 169 A CB 2.135 21.068 19.000 -0.112 0.000 1.328 169 A HN 1.518 nan 8.150 nan 0.000 0.424 170 V N 1.217 121.111 119.914 -0.033 0.000 2.735 170 V HA 0.505 4.626 4.120 0.001 0.000 0.310 170 V C -0.728 175.290 176.094 -0.127 0.000 1.061 170 V CA -0.302 61.935 62.300 -0.104 0.000 0.913 170 V CB 1.774 33.547 31.823 -0.082 0.000 1.005 170 V HN 0.709 nan 8.190 nan 0.000 0.428 171 I N 3.090 123.545 120.570 -0.191 0.000 2.410 171 I HA 0.587 4.758 4.170 0.001 0.000 0.286 171 I C -0.122 175.859 176.117 -0.225 0.000 1.009 171 I CA 0.049 61.248 61.300 -0.167 0.000 1.111 171 I CB 1.950 39.865 38.000 -0.141 0.000 1.262 171 I HN 0.703 nan 8.210 nan 0.000 0.443 172 T N 5.900 120.345 114.554 -0.182 0.000 2.696 172 T HA 0.608 4.958 4.350 0.001 0.000 0.291 172 T C -1.547 173.024 174.700 -0.216 0.000 1.095 172 T CA -0.401 61.573 62.100 -0.210 0.000 1.026 172 T CB 1.509 70.283 68.868 -0.156 0.000 1.390 172 T HN 0.211 nan 8.240 nan 0.000 0.513 173 L N 3.274 124.329 121.223 -0.281 0.000 2.283 173 L HA 0.428 4.768 4.340 0.001 0.000 0.281 173 L C -1.769 175.039 176.870 -0.104 0.000 1.033 173 L CA -1.924 52.764 54.840 -0.254 0.000 0.848 173 L CB 1.373 43.149 42.059 -0.471 0.000 1.226 173 L HN 0.440 nan 8.230 nan 0.000 0.429 174 P HA -0.022 nan 4.420 nan 0.000 0.221 174 P C 0.384 177.673 177.300 -0.018 0.000 1.150 174 P CA 1.007 64.087 63.100 -0.033 0.000 0.800 174 P CB 0.325 32.008 31.700 -0.030 0.000 0.787 175 N N -1.354 117.330 118.700 -0.027 0.000 2.214 175 N HA 0.067 4.808 4.740 0.001 0.000 0.214 175 N C 0.189 175.695 175.510 -0.005 0.000 1.132 175 N CA 0.217 53.258 53.050 -0.017 0.000 0.856 175 N CB 0.188 38.661 38.487 -0.024 0.000 1.020 175 N HN 0.312 nan 8.380 nan 0.000 0.509 176 Q N 0.600 120.407 119.800 0.011 0.000 2.282 176 Q HA 0.216 4.556 4.340 0.001 0.000 0.260 176 Q C 0.745 176.776 176.000 0.052 0.000 0.964 176 Q CA -0.476 55.357 55.803 0.050 0.000 0.880 176 Q CB 2.815 31.627 28.738 0.123 0.000 1.286 176 Q HN 0.040 nan 8.270 nan 0.000 0.445 177 L N 4.368 125.602 121.223 0.017 0.000 2.072 177 L HA -0.176 4.164 4.340 0.001 0.000 0.205 177 L C 1.869 178.725 176.870 -0.025 0.000 1.079 177 L CA 1.959 56.797 54.840 -0.004 0.000 0.752 177 L CB -0.291 41.753 42.059 -0.025 0.000 0.906 177 L HN 0.697 nan 8.230 nan 0.000 0.436 178 N N -1.518 117.140 118.700 -0.070 0.000 2.166 178 N HA -0.258 4.483 4.740 0.001 0.000 0.186 178 N C 1.699 177.017 175.510 -0.319 0.000 1.019 178 N CA 2.048 54.985 53.050 -0.188 0.000 0.856 178 N CB -0.981 37.358 38.487 -0.247 0.000 0.993 178 N HN 0.536 nan 8.380 nan 0.000 0.426 179 H N 0.123 119.124 119.070 -0.114 0.000 2.436 179 H HA 0.114 4.670 4.556 0.001 0.000 0.294 179 H C 1.646 176.920 175.328 -0.091 0.000 1.048 179 H CA 0.848 56.807 56.048 -0.147 0.000 1.353 179 H CB 0.205 29.867 29.762 -0.167 0.000 1.414 179 H HN 0.408 nan 8.280 nan 0.000 0.536 180 Q N 0.784 120.611 119.800 0.045 0.000 2.124 180 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 180 Q C 2.093 178.124 176.000 0.052 0.000 0.977 180 Q CA 1.200 57.027 55.803 0.041 0.000 0.850 180 Q CB 0.184 28.945 28.738 0.038 0.000 0.901 180 Q HN 0.536 nan 8.270 nan 0.000 0.429 181 E N 0.089 120.316 120.200 0.044 0.000 2.047 181 E HA -0.158 4.192 4.350 0.001 0.000 0.191 181 E C 2.037 178.674 176.600 0.061 0.000 0.987 181 E CA 0.733 57.192 56.400 0.098 0.000 0.799 181 E CB 0.057 29.821 29.700 0.106 0.000 0.752 181 E HN 0.223 nan 8.360 nan 0.000 0.449 182 R N 0.123 120.641 120.500 0.030 0.000 2.083 182 R HA -0.119 4.221 4.340 0.001 0.000 0.237 182 R C 2.479 178.881 176.300 0.169 0.000 1.137 182 R CA 1.868 58.030 56.100 0.103 0.000 0.951 182 R CB -0.510 29.812 30.300 0.037 0.000 0.851 182 R HN 0.125 nan 8.270 nan 0.000 0.434 183 T N 0.089 114.700 114.554 0.094 0.000 2.708 183 T HA -0.126 4.224 4.350 0.001 0.000 0.266 183 T C 1.862 176.653 174.700 0.151 0.000 1.037 183 T CA 1.877 64.055 62.100 0.129 0.000 1.146 183 T CB -0.308 68.590 68.868 0.051 0.000 0.865 183 T HN 0.335 nan 8.240 nan 0.000 0.435 184 T N 1.181 115.778 114.554 0.071 0.000 2.708 184 T HA -0.023 4.328 4.350 0.001 0.000 0.266 184 T C 2.297 176.912 174.700 -0.142 0.000 1.037 184 T CA 1.284 63.411 62.100 0.046 0.000 1.146 184 T CB -0.873 68.074 68.868 0.132 0.000 0.865 184 T HN 0.511 nan 8.240 nan 0.000 0.435 185 G N 0.458 108.976 108.800 -0.469 0.000 2.422 185 G HA2 -0.183 3.777 3.960 0.001 0.000 0.218 185 G HA3 -0.183 3.777 3.960 0.001 0.000 0.218 185 G C 1.360 176.054 174.900 -0.344 0.000 1.146 185 G CA 0.429 44.910 45.100 -1.032 0.000 0.769 185 G HN 0.479 nan 8.290 nan 0.000 0.547 186 F N 1.182 121.000 119.950 -0.221 0.000 2.113 186 F HA 0.138 4.665 4.527 0.000 0.000 0.297 186 F C 2.667 178.399 175.800 -0.113 0.000 1.103 186 F CA 1.645 59.555 58.000 -0.149 0.000 1.248 186 F CB -0.018 38.993 39.000 0.018 0.000 0.999 186 F HN 0.019 nan 8.300 nan 0.000 0.475 187 K N 0.246 120.691 120.400 0.075 0.000 2.001 187 K HA -0.151 4.169 4.320 0.001 0.000 0.208 187 K C 1.936 178.495 176.600 -0.069 0.000 1.048 187 K CA 1.879 58.163 56.287 -0.006 0.000 0.932 187 K CB -0.299 32.254 32.500 0.088 0.000 0.715 187 K HN 0.322 nan 8.250 nan 0.000 0.437 188 E N -0.081 120.101 120.200 -0.030 0.000 2.265 188 E HA -0.124 4.227 4.350 0.001 0.000 0.196 188 E C 1.645 178.231 176.600 -0.023 0.000 0.996 188 E CA 1.117 57.525 56.400 0.013 0.000 0.832 188 E CB 0.037 29.810 29.700 0.122 0.000 0.756 188 E HN 0.274 nan 8.360 nan 0.000 0.491 189 T N 1.054 115.541 114.554 -0.112 0.000 2.978 189 T HA 0.009 4.359 4.350 0.001 0.000 0.262 189 T C 1.910 176.537 174.700 -0.122 0.000 1.063 189 T CA 0.400 62.411 62.100 -0.149 0.000 1.140 189 T CB 0.046 68.733 68.868 -0.303 0.000 0.886 189 T HN 0.077 nan 8.240 nan 0.000 0.470 190 L N 0.603 121.704 121.223 -0.203 0.000 2.005 190 L HA -0.068 4.272 4.340 0.001 0.000 0.207 190 L C 2.703 179.555 176.870 -0.029 0.000 1.072 190 L CA 1.356 56.123 54.840 -0.122 0.000 0.744 190 L CB -0.543 41.325 42.059 -0.318 0.000 0.895 190 L HN 0.181 nan 8.230 nan 0.000 0.433 191 E N 0.219 120.389 120.200 -0.049 0.000 2.086 191 E HA -0.302 4.049 4.350 0.001 0.000 0.205 191 E C 2.100 178.683 176.600 -0.028 0.000 1.027 191 E CA 2.173 58.559 56.400 -0.023 0.000 0.830 191 E CB -0.216 29.479 29.700 -0.009 0.000 0.751 191 E HN 0.505 nan 8.360 nan 0.000 0.456 192 A N -0.472 122.325 122.820 -0.038 0.000 1.975 192 A HA -0.018 4.303 4.320 0.001 0.000 0.215 192 A C 1.942 179.450 177.584 -0.127 0.000 1.170 192 A CA 1.352 53.357 52.037 -0.053 0.000 0.656 192 A CB 0.017 19.004 19.000 -0.021 0.000 0.821 192 A HN 0.124 nan 8.150 nan 0.000 0.449 193 E N -2.213 117.857 120.200 -0.216 0.000 2.465 193 E HA 0.265 4.616 4.350 0.001 0.000 0.209 193 E C -0.903 175.166 176.600 -0.885 0.000 0.951 193 E CA 0.159 56.220 56.400 -0.564 0.000 0.997 193 E CB 0.318 29.613 29.700 -0.675 0.000 1.025 193 E HN 0.390 nan 8.360 nan 0.000 0.500 194 F N -0.477 119.427 119.950 -0.075 0.000 2.794 194 F HA 0.348 4.875 4.527 0.001 0.000 0.353 194 F C -2.063 173.692 175.800 -0.075 0.000 1.371 194 F CA -1.849 56.104 58.000 -0.078 0.000 1.173 194 F CB 1.657 40.583 39.000 -0.125 0.000 1.693 194 F HN -0.100 nan 8.300 nan 0.000 0.606 195 P HA -0.157 nan 4.420 nan 0.000 0.221 195 P C 1.335 178.654 177.300 0.032 0.000 1.145 195 P CA 1.202 64.316 63.100 0.023 0.000 0.795 195 P CB 0.357 32.059 31.700 0.002 0.000 0.775 196 A N -1.643 121.207 122.820 0.051 0.000 2.307 196 A HA 0.198 4.518 4.320 0.001 0.000 0.218 196 A C 0.758 178.356 177.584 0.024 0.000 1.228 196 A CA 0.056 52.115 52.037 0.037 0.000 0.857 196 A CB -0.652 18.372 19.000 0.041 0.000 0.897 196 A HN 0.126 nan 8.150 nan 0.000 0.495 197 I N 1.096 121.677 120.570 0.018 0.000 2.382 197 I HA 0.227 4.397 4.170 0.001 0.000 0.286 197 I C -0.295 175.806 176.117 -0.027 0.000 1.002 197 I CA -0.390 60.897 61.300 -0.022 0.000 1.135 197 I CB 1.647 39.600 38.000 -0.079 0.000 1.288 197 I HN 0.415 nan 8.210 nan 0.000 0.448 198 E N 7.445 127.632 120.200 -0.021 0.000 2.176 198 E HA 0.418 4.769 4.350 0.001 0.000 0.267 198 E C -0.929 175.656 176.600 -0.025 0.000 0.893 198 E CA -0.882 55.507 56.400 -0.018 0.000 0.761 198 E CB 2.279 31.977 29.700 -0.004 0.000 1.133 198 E HN 0.395 nan 8.360 nan 0.000 0.409 199 V N 4.545 124.452 119.914 -0.011 0.000 2.470 199 V HA 0.173 4.294 4.120 0.001 0.000 0.276 199 V C 0.461 176.527 176.094 -0.045 0.000 1.040 199 V CA -0.245 62.059 62.300 0.007 0.000 1.008 199 V CB 0.045 31.933 31.823 0.109 0.000 0.990 199 V HN 0.778 nan 8.190 nan 0.000 0.477 200 I N 4.034 124.516 120.570 -0.146 0.000 3.883 200 I HA 0.834 5.004 4.170 0.001 0.000 0.326 200 I C 0.658 176.633 176.117 -0.237 0.000 1.283 200 I CA 0.589 61.751 61.300 -0.229 0.000 1.161 200 I CB -0.450 37.257 38.000 -0.489 0.000 1.012 200 I HN 0.956 nan 8.210 nan 0.000 0.421 201 A N 0.370 123.096 122.820 -0.157 0.000 2.596 201 A HA 0.616 4.936 4.320 0.001 0.000 0.305 201 A C -1.426 176.128 177.584 -0.050 0.000 1.032 201 A CA -0.222 51.759 52.037 -0.094 0.000 0.776 201 A CB 0.623 19.539 19.000 -0.141 0.000 1.253 201 A HN 0.658 nan 8.150 nan 0.000 0.402 202 V N 1.398 121.302 119.914 -0.018 0.000 2.531 202 V HA 0.905 5.026 4.120 0.001 0.000 0.301 202 V C -0.969 175.112 176.094 -0.021 0.000 1.034 202 V CA -0.335 61.953 62.300 -0.020 0.000 0.865 202 V CB 1.654 33.477 31.823 -0.001 0.000 0.995 202 V HN 0.884 nan 8.190 nan 0.000 0.424 203 E N 3.402 123.579 120.200 -0.039 0.000 2.256 203 E HA 0.399 4.749 4.350 0.001 0.000 0.267 203 E C -1.530 175.049 176.600 -0.035 0.000 0.892 203 E CA -0.565 55.820 56.400 -0.025 0.000 0.775 203 E CB 2.242 31.924 29.700 -0.030 0.000 1.207 203 E HN 0.894 nan 8.360 nan 0.000 0.420 204 D N 0.590 120.990 120.400 0.000 0.000 2.316 204 D HA 0.237 4.878 4.640 0.001 0.000 0.245 204 D C 0.813 177.147 176.300 0.055 0.000 1.171 204 D CA -0.122 53.878 54.000 0.000 0.000 0.856 204 D CB 0.926 41.735 40.800 0.015 0.000 1.090 204 D HN 0.567 nan 8.370 nan 0.000 0.476 205 G N 3.263 112.060 108.800 -0.006 0.000 2.939 205 G HA2 -0.061 3.900 3.960 0.001 0.000 0.210 205 G HA3 -0.061 3.900 3.960 0.001 0.000 0.210 205 G C 0.800 175.734 174.900 0.056 0.000 1.160 205 G CA -0.315 44.806 45.100 0.036 0.000 0.770 205 G HN 0.566 nan 8.290 nan 0.000 0.543 206 R N -1.025 119.457 120.500 -0.032 0.000 4.000 206 R HA -0.233 4.107 4.340 0.001 0.000 0.348 206 R C 1.706 177.933 176.300 -0.122 0.000 1.204 206 R CA 1.191 57.234 56.100 -0.095 0.000 0.987 206 R CB -2.152 28.071 30.300 -0.128 0.000 1.446 206 R HN 1.324 nan 8.270 nan 0.000 0.555 207 G N 0.467 109.182 108.800 -0.142 0.000 2.196 207 G HA2 -0.370 3.591 3.960 0.001 0.000 0.268 207 G HA3 -0.370 3.591 3.960 0.001 0.000 0.268 207 G C -0.205 174.639 174.900 -0.093 0.000 0.975 207 G CA 0.752 45.763 45.100 -0.148 0.000 0.648 207 G HN 0.569 nan 8.290 nan 0.000 0.538 208 D N -0.352 120.016 120.400 -0.052 0.000 2.344 208 D HA 0.643 5.284 4.640 0.001 0.000 0.239 208 D C 1.601 177.908 176.300 0.012 0.000 1.064 208 D CA 0.251 54.241 54.000 -0.016 0.000 0.829 208 D CB 1.175 41.973 40.800 -0.004 0.000 1.129 208 D HN 0.068 nan 8.370 nan 0.000 0.506 209 S N 3.544 119.242 115.700 -0.003 0.000 2.356 209 S HA -0.163 4.308 4.470 0.001 0.000 0.223 209 S C 2.090 176.693 174.600 0.005 0.000 1.032 209 S CA 0.430 58.627 58.200 -0.005 0.000 1.005 209 S CB -0.429 62.767 63.200 -0.008 0.000 0.867 209 S HN 0.574 nan 8.310 nan 0.000 0.449 210 L N 1.145 122.378 121.223 0.018 0.000 2.043 210 L HA -0.222 4.119 4.340 0.001 0.000 0.212 210 L C 2.954 179.847 176.870 0.038 0.000 1.075 210 L CA 1.992 56.844 54.840 0.021 0.000 0.752 210 L CB -0.678 41.397 42.059 0.027 0.000 0.891 210 L HN 0.538 nan 8.230 nan 0.000 0.432 211 H N -0.458 118.597 119.070 -0.025 0.000 2.353 211 H HA -0.140 4.416 4.556 0.001 0.000 0.300 211 H C 2.323 177.639 175.328 -0.020 0.000 1.090 211 H CA 1.762 57.796 56.048 -0.023 0.000 1.327 211 H CB 0.369 30.111 29.762 -0.034 0.000 1.383 211 H HN 0.318 nan 8.280 nan 0.000 0.508 212 S N 0.949 116.604 115.700 -0.075 0.000 2.370 212 S HA -0.129 4.341 4.470 0.001 0.000 0.226 212 S C 2.157 176.700 174.600 -0.096 0.000 1.033 212 S CA 0.653 58.788 58.200 -0.108 0.000 1.011 212 S CB -0.171 62.995 63.200 -0.057 0.000 0.852 212 S HN 0.389 nan 8.310 nan 0.000 0.457 213 R N 1.257 121.722 120.500 -0.058 0.000 2.097 213 R HA -0.077 4.263 4.340 0.001 0.000 0.236 213 R C 2.577 178.861 176.300 -0.027 0.000 1.135 213 R CA 1.517 57.597 56.100 -0.033 0.000 0.934 213 R CB -0.376 29.910 30.300 -0.024 0.000 0.846 213 R HN 0.406 nan 8.270 nan 0.000 0.431 214 R N -0.157 120.305 120.500 -0.064 0.000 2.103 214 R HA -0.140 4.200 4.340 0.001 0.000 0.242 214 R C 2.323 178.581 176.300 -0.070 0.000 1.142 214 R CA 1.781 57.853 56.100 -0.047 0.000 0.960 214 R CB -0.537 29.713 30.300 -0.083 0.000 0.858 214 R HN 0.121 nan 8.270 nan 0.000 0.439 215 V N 0.928 120.724 119.914 -0.196 0.000 2.295 215 V HA -0.245 3.875 4.120 0.001 0.000 0.246 215 V C 2.511 178.568 176.094 -0.061 0.000 1.049 215 V CA 1.974 64.176 62.300 -0.164 0.000 1.024 215 V CB -0.818 30.872 31.823 -0.222 0.000 0.648 215 V HN 0.407 nan 8.190 nan 0.000 0.447 216 A N -0.224 122.575 122.820 -0.035 0.000 1.858 216 A HA -0.292 4.028 4.320 0.001 0.000 0.216 216 A C 2.141 179.749 177.584 0.039 0.000 1.190 216 A CA 2.289 54.327 52.037 0.002 0.000 0.617 216 A CB -0.921 18.083 19.000 0.007 0.000 0.827 216 A HN 0.733 nan 8.150 nan 0.000 0.443 217 H N -0.617 118.435 119.070 -0.029 0.000 2.289 217 H HA -0.224 4.332 4.556 0.000 0.000 0.296 217 H C 2.192 177.516 175.328 -0.007 0.000 1.091 217 H CA 2.503 58.541 56.048 -0.016 0.000 1.274 217 H CB -0.246 29.502 29.762 -0.023 0.000 1.364 217 H HN 0.427 nan 8.280 nan 0.000 0.490 218 Q N 0.323 120.037 119.800 -0.143 0.000 2.084 218 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 218 Q C 2.579 178.523 176.000 -0.094 0.000 0.978 218 Q CA 1.669 57.366 55.803 -0.177 0.000 0.844 218 Q CB -0.571 28.125 28.738 -0.069 0.000 0.898 218 Q HN 0.642 nan 8.270 nan 0.000 0.426 219 L N -0.544 120.671 121.223 -0.012 0.000 2.043 219 L HA -0.234 4.107 4.340 0.001 0.000 0.212 219 L C 2.258 179.184 176.870 0.093 0.000 1.075 219 L CA 1.168 56.064 54.840 0.093 0.000 0.752 219 L CB -0.451 41.642 42.059 0.056 0.000 0.891 219 L HN 0.297 nan 8.230 nan 0.000 0.432 220 L N -0.927 120.298 121.223 0.003 0.000 2.056 220 L HA -0.200 4.140 4.340 0.001 0.000 0.207 220 L C 2.547 179.389 176.870 -0.046 0.000 1.078 220 L CA 1.246 56.087 54.840 0.001 0.000 0.749 220 L CB -0.572 41.491 42.059 0.007 0.000 0.901 220 L HN 0.311 nan 8.230 nan 0.000 0.433 221 E N 0.224 120.330 120.200 -0.156 0.000 2.051 221 E HA -0.223 4.128 4.350 0.001 0.000 0.192 221 E C 1.709 178.230 176.600 -0.132 0.000 0.991 221 E CA 1.449 57.752 56.400 -0.162 0.000 0.799 221 E CB -0.073 29.478 29.700 -0.247 0.000 0.748 221 E HN 0.489 nan 8.360 nan 0.000 0.449 222 D N -0.543 119.776 120.400 -0.135 0.000 2.183 222 D HA -0.088 4.552 4.640 0.001 0.000 0.203 222 D C -0.009 175.992 176.300 -0.498 0.000 0.969 222 D CA 1.114 54.937 54.000 -0.295 0.000 0.842 222 D CB 0.046 40.666 40.800 -0.299 0.000 0.957 222 D HN 0.196 nan 8.370 nan 0.000 0.484 223 Y N -0.548 119.729 120.300 -0.038 0.000 2.805 223 Y HA 0.266 4.816 4.550 0.000 0.000 0.339 223 Y C -1.690 174.199 175.900 -0.019 0.000 1.012 223 Y CA -1.990 56.097 58.100 -0.021 0.000 1.262 223 Y CB 1.890 40.343 38.460 -0.013 0.000 1.100 223 Y HN -0.130 nan 8.280 nan 0.000 0.559 224 P HA -0.149 nan 4.420 nan 0.000 0.217 224 P C 0.064 177.398 177.300 0.057 0.000 1.148 224 P CA 1.616 64.738 63.100 0.037 0.000 0.828 224 P CB 0.295 32.000 31.700 0.009 0.000 0.783 225 N N -1.126 117.623 118.700 0.082 0.000 2.279 225 N HA 0.127 4.868 4.740 0.001 0.000 0.226 225 N C -0.132 175.419 175.510 0.068 0.000 1.126 225 N CA -0.424 52.666 53.050 0.065 0.000 0.846 225 N CB -0.215 38.308 38.487 0.060 0.000 1.050 225 N HN 0.042 nan 8.380 nan 0.000 0.502 226 L N 0.825 122.098 121.223 0.084 0.000 2.462 226 L HA 0.208 4.548 4.340 0.001 0.000 0.272 226 L C 0.899 177.788 176.870 0.031 0.000 1.166 226 L CA 0.249 55.120 54.840 0.052 0.000 0.880 226 L CB 0.694 42.790 42.059 0.062 0.000 1.142 226 L HN 0.086 nan 8.230 nan 0.000 0.473 227 A N 3.655 126.486 122.820 0.018 0.000 2.167 227 A HA 0.645 4.965 4.320 0.001 0.000 0.208 227 A C 0.771 178.364 177.584 0.015 0.000 1.198 227 A CA 0.605 52.651 52.037 0.015 0.000 0.863 227 A CB -0.090 18.915 19.000 0.007 0.000 0.904 227 A HN 0.835 nan 8.150 nan 0.000 0.484 228 G N -0.868 107.944 108.800 0.020 0.000 2.720 228 G HA2 0.558 4.519 3.960 0.001 0.000 0.295 228 G HA3 0.558 4.519 3.960 0.001 0.000 0.295 228 G C -1.577 173.351 174.900 0.046 0.000 1.437 228 G CA -0.461 44.660 45.100 0.036 0.000 0.886 228 G HN 0.120 nan 8.290 nan 0.000 0.509 229 I N 0.840 121.443 120.570 0.055 0.000 2.534 229 I HA 0.354 4.524 4.170 0.001 0.000 0.288 229 I C -1.433 174.739 176.117 0.090 0.000 1.077 229 I CA -0.698 60.630 61.300 0.047 0.000 1.051 229 I CB 2.468 40.476 38.000 0.012 0.000 1.234 229 I HN 0.419 nan 8.210 nan 0.000 0.425 230 F N 6.868 126.709 119.950 -0.181 0.000 2.404 230 F HA 0.772 5.299 4.527 0.000 0.000 0.354 230 F C -0.102 175.558 175.800 -0.233 0.000 1.122 230 F CA -1.151 56.664 58.000 -0.307 0.000 1.080 230 F CB 1.074 39.573 39.000 -0.835 0.000 1.131 230 F HN 0.444 nan 8.300 nan 0.000 0.471 231 A N 3.868 126.494 122.820 -0.324 0.000 2.288 231 A HA 0.464 4.784 4.320 0.001 0.000 0.320 231 A C 0.730 177.942 177.584 -0.620 0.000 1.217 231 A CA 0.073 51.864 52.037 -0.411 0.000 0.840 231 A CB 0.333 19.234 19.000 -0.166 0.000 1.179 231 A HN 0.900 nan 8.150 nan 0.000 0.504 232 T N -0.922 113.251 114.554 -0.634 0.000 3.129 232 T HA 0.131 4.481 4.350 0.001 0.000 0.251 232 T C 0.305 174.906 174.700 -0.165 0.000 1.117 232 T CA 0.637 62.426 62.100 -0.519 0.000 1.034 232 T CB 0.007 68.644 68.868 -0.385 0.000 0.968 232 T HN 0.603 nan 8.240 nan 0.000 0.526 233 E N 0.007 120.145 120.200 -0.104 0.000 2.263 233 E HA 0.598 4.948 4.350 0.001 0.000 0.268 233 E C 0.831 177.417 176.600 -0.024 0.000 0.884 233 E CA -0.176 56.203 56.400 -0.036 0.000 0.766 233 E CB 2.019 31.591 29.700 -0.212 0.000 1.196 233 E HN 0.074 nan 8.360 nan 0.000 0.416 234 A N 4.927 127.765 122.820 0.029 0.000 1.915 234 A HA -0.292 4.028 4.320 0.001 0.000 0.220 234 A C 1.522 179.100 177.584 -0.011 0.000 1.198 234 A CA 2.130 54.183 52.037 0.026 0.000 0.647 234 A CB -0.422 18.596 19.000 0.030 0.000 0.825 234 A HN 0.705 nan 8.150 nan 0.000 0.456 235 N N -0.338 118.340 118.700 -0.037 0.000 2.188 235 N HA -0.089 4.652 4.740 0.001 0.000 0.184 235 N C 1.865 177.348 175.510 -0.044 0.000 1.018 235 N CA 1.317 54.343 53.050 -0.039 0.000 0.858 235 N CB -0.759 37.697 38.487 -0.051 0.000 0.989 235 N HN 0.515 nan 8.380 nan 0.000 0.426 236 G N 0.471 109.231 108.800 -0.068 0.000 2.440 236 G HA2 -0.196 3.765 3.960 0.001 0.000 0.218 236 G HA3 -0.196 3.765 3.960 0.001 0.000 0.218 236 G C 1.602 176.469 174.900 -0.055 0.000 1.154 236 G CA 1.118 46.173 45.100 -0.074 0.000 0.767 236 G HN 0.413 nan 8.290 nan 0.000 0.552 237 G N 0.208 108.982 108.800 -0.044 0.000 2.422 237 G HA2 -0.115 3.845 3.960 0.001 0.000 0.218 237 G HA3 -0.115 3.845 3.960 0.001 0.000 0.218 237 G C 1.742 176.636 174.900 -0.010 0.000 1.146 237 G CA 1.190 46.278 45.100 -0.020 0.000 0.769 237 G HN 0.338 nan 8.290 nan 0.000 0.547 238 V N 1.331 121.239 119.914 -0.010 0.000 2.379 238 V HA 0.000 4.120 4.120 0.001 0.000 0.245 238 V C 3.118 179.208 176.094 -0.007 0.000 1.044 238 V CA 1.838 64.136 62.300 -0.003 0.000 1.036 238 V CB -0.864 30.959 31.823 -0.000 0.000 0.664 238 V HN 0.423 nan 8.190 nan 0.000 0.453 239 G N -0.087 108.704 108.800 -0.015 0.000 2.418 239 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 239 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 239 G C 1.658 176.549 174.900 -0.015 0.000 1.158 239 G CA 1.283 46.373 45.100 -0.017 0.000 0.771 239 G HN 0.373 nan 8.290 nan 0.000 0.545 240 V N 1.622 121.525 119.914 -0.018 0.000 2.270 240 V HA -0.055 4.065 4.120 0.001 0.000 0.245 240 V C 3.169 179.264 176.094 0.002 0.000 1.043 240 V CA 1.963 64.256 62.300 -0.010 0.000 1.014 240 V CB -1.232 30.581 31.823 -0.017 0.000 0.645 240 V HN 0.432 nan 8.190 nan 0.000 0.447 241 G N 0.353 109.154 108.800 0.002 0.000 2.672 241 G HA2 -0.356 3.604 3.960 0.001 0.000 0.218 241 G HA3 -0.356 3.604 3.960 0.001 0.000 0.218 241 G C 1.196 176.101 174.900 0.008 0.000 1.238 241 G CA 1.426 46.530 45.100 0.008 0.000 0.791 241 G HN 0.513 nan 8.290 nan 0.000 0.606 242 D N 0.958 121.361 120.400 0.005 0.000 2.158 242 D HA -0.072 4.568 4.640 0.001 0.000 0.197 242 D C 2.751 179.052 176.300 0.001 0.000 0.995 242 D CA 1.383 55.384 54.000 0.002 0.000 0.846 242 D CB -0.585 40.214 40.800 -0.002 0.000 0.941 242 D HN 0.353 nan 8.370 nan 0.000 0.456 243 A N 0.367 123.190 122.820 0.005 0.000 1.930 243 A HA -0.101 4.220 4.320 0.001 0.000 0.217 243 A C 2.494 180.095 177.584 0.029 0.000 1.175 243 A CA 0.934 52.981 52.037 0.016 0.000 0.627 243 A CB -0.592 18.429 19.000 0.034 0.000 0.815 243 A HN 0.161 nan 8.150 nan 0.000 0.443 244 V N 0.853 120.782 119.914 0.025 0.000 2.427 244 V HA -0.249 3.871 4.120 0.001 0.000 0.248 244 V C 2.742 178.850 176.094 0.022 0.000 1.051 244 V CA 2.344 64.660 62.300 0.027 0.000 1.048 244 V CB -0.759 31.077 31.823 0.022 0.000 0.666 244 V HN 0.852 nan 8.190 nan 0.000 0.456 245 R N 0.426 120.935 120.500 0.015 0.000 2.119 245 R HA 0.009 4.349 4.340 0.001 0.000 0.222 245 R C 1.954 178.260 176.300 0.009 0.000 1.088 245 R CA 1.396 57.503 56.100 0.012 0.000 0.984 245 R CB -0.998 29.308 30.300 0.010 0.000 0.884 245 R HN 0.362 nan 8.270 nan 0.000 0.447 246 L N 0.541 121.767 121.223 0.004 0.000 2.353 246 L HA -0.041 4.299 4.340 0.001 0.000 0.220 246 L C 1.763 178.635 176.870 0.004 0.000 1.133 246 L CA 1.380 56.217 54.840 -0.005 0.000 0.798 246 L CB -0.107 41.938 42.059 -0.022 0.000 0.922 246 L HN 0.389 nan 8.230 nan 0.000 0.445 247 E N -1.197 119.015 120.200 0.021 0.000 2.538 247 E HA 0.049 4.399 4.350 0.001 0.000 0.207 247 E C 0.488 177.105 176.600 0.029 0.000 1.002 247 E CA -0.003 56.419 56.400 0.037 0.000 0.952 247 E CB 0.569 30.309 29.700 0.066 0.000 1.031 247 E HN 0.159 nan 8.360 nan 0.000 0.476 248 S N 0.940 116.652 115.700 0.020 0.000 3.521 248 S HA -0.194 4.276 4.470 0.001 0.000 0.362 248 S C 0.693 175.304 174.600 0.019 0.000 1.044 248 S CA 0.525 58.735 58.200 0.017 0.000 1.091 248 S CB -0.832 62.376 63.200 0.014 0.000 0.908 248 S HN 0.355 nan 8.310 nan 0.000 0.473 249 R N -0.117 120.396 120.500 0.022 0.000 2.388 249 R HA 0.332 4.672 4.340 0.001 0.000 0.247 249 R C 1.425 177.736 176.300 0.019 0.000 0.931 249 R CA 0.588 56.701 56.100 0.022 0.000 1.082 249 R CB -0.469 29.848 30.300 0.027 0.000 1.135 249 R HN 0.540 nan 8.270 nan 0.000 0.525 250 A N 1.245 124.075 122.820 0.017 0.000 1.941 250 A HA 0.106 4.427 4.320 0.001 0.000 0.207 250 A C 1.170 178.763 177.584 0.014 0.000 1.467 250 A CA 1.242 53.288 52.037 0.015 0.000 1.520 250 A CB -0.883 18.126 19.000 0.014 0.000 0.718 250 A HN 0.434 nan 8.150 nan 0.000 0.608 251 G N -1.086 107.722 108.800 0.014 0.000 4.589 251 G HA2 0.033 3.993 3.960 0.001 0.000 0.218 251 G HA3 0.033 3.993 3.960 0.001 0.000 0.218 251 G C 0.401 175.307 174.900 0.012 0.000 0.678 251 G CA 0.369 45.477 45.100 0.012 0.000 0.859 251 G HN 0.626 nan 8.290 nan 0.000 0.650 252 E N 0.118 120.326 120.200 0.014 0.000 2.476 252 E HA 0.291 4.642 4.350 0.001 0.000 0.199 252 E C 0.262 176.871 176.600 0.015 0.000 1.021 252 E CA -0.157 56.251 56.400 0.014 0.000 0.907 252 E CB 0.594 30.302 29.700 0.015 0.000 0.974 252 E HN 0.248 nan 8.360 nan 0.000 0.489 253 I N 2.983 123.563 120.570 0.017 0.000 2.339 253 I HA 0.217 4.388 4.170 0.001 0.000 0.290 253 I C -0.056 176.071 176.117 0.017 0.000 0.994 253 I CA -0.781 60.530 61.300 0.019 0.000 1.191 253 I CB 1.499 39.512 38.000 0.022 0.000 1.343 253 I HN 0.040 nan 8.210 nan 0.000 0.458 254 Q N 6.423 126.233 119.800 0.016 0.000 2.288 254 Q HA 0.512 4.853 4.340 0.001 0.000 0.258 254 Q C -0.438 175.577 176.000 0.025 0.000 0.957 254 Q CA -0.118 55.694 55.803 0.014 0.000 0.919 254 Q CB 2.149 30.891 28.738 0.006 0.000 1.185 254 Q HN 0.505 nan 8.270 nan 0.000 0.408 255 I N 3.848 124.433 120.570 0.025 0.000 2.389 255 I HA 0.413 4.583 4.170 0.001 0.000 0.288 255 I C -0.111 176.033 176.117 0.045 0.000 0.999 255 I CA -0.582 60.741 61.300 0.037 0.000 1.129 255 I CB 1.382 39.398 38.000 0.027 0.000 1.288 255 I HN 0.353 nan 8.210 nan 0.000 0.444 256 I N 4.858 125.483 120.570 0.092 0.000 2.377 256 I HA 0.377 4.547 4.170 0.001 0.000 0.293 256 I C 0.247 176.491 176.117 0.212 0.000 0.987 256 I CA -0.026 61.346 61.300 0.120 0.000 1.185 256 I CB 1.897 39.938 38.000 0.069 0.000 1.341 256 I HN 0.539 nan 8.210 nan 0.000 0.455 257 S N 4.801 120.576 115.700 0.125 0.000 2.801 257 S HA 0.677 5.148 4.470 0.001 0.000 0.312 257 S C -1.142 173.545 174.600 0.145 0.000 1.112 257 S CA -0.406 57.871 58.200 0.127 0.000 0.943 257 S CB 1.363 64.596 63.200 0.055 0.000 1.269 257 S HN 0.349 nan 8.310 nan 0.000 0.558 258 F N 1.457 121.420 119.950 0.021 0.000 2.563 258 F HA 0.473 5.000 4.527 0.001 0.000 0.316 258 F C -0.147 175.656 175.800 0.005 0.000 1.076 258 F CA 0.024 58.042 58.000 0.029 0.000 0.921 258 F CB 1.320 40.330 39.000 0.016 0.000 1.209 258 F HN 0.657 nan 8.300 nan 0.000 0.462 259 D N 0.541 121.025 120.400 0.140 0.000 0.000 259 D HA -0.183 4.457 4.640 0.001 0.000 0.000 259 D C -0.513 175.801 176.300 0.023 0.000 0.000 259 D CA 0.617 54.708 54.000 0.152 0.000 0.000 259 D CB -0.478 40.458 40.800 0.226 0.000 0.000 259 D HN 0.566 nan 8.370 nan 0.000 0.000 260 T N 0.542 115.120 114.554 0.040 0.000 3.415 260 T HA 0.134 4.484 4.350 0.001 0.000 0.282 260 T C -0.611 174.083 174.700 -0.010 0.000 1.007 260 T CA -0.449 61.636 62.100 -0.024 0.000 0.958 260 T CB 0.192 69.055 68.868 -0.008 0.000 1.171 260 T HN 0.178 nan 8.240 nan 0.000 0.500 261 D N 1.601 122.009 120.400 0.013 0.000 2.423 261 D HA 0.063 4.704 4.640 0.001 0.000 0.238 261 D C 1.202 177.500 176.300 -0.002 0.000 1.142 261 D CA 0.046 54.058 54.000 0.020 0.000 0.884 261 D CB 1.533 42.349 40.800 0.028 0.000 1.199 261 D HN 0.136 nan 8.370 nan 0.000 0.438 262 K N 1.422 121.840 120.400 0.031 0.000 2.032 262 K HA -0.141 4.179 4.320 0.001 0.000 0.209 262 K C 2.041 178.684 176.600 0.072 0.000 1.048 262 K CA 1.401 57.730 56.287 0.070 0.000 0.927 262 K CB -0.423 32.161 32.500 0.140 0.000 0.712 262 K HN 0.570 nan 8.250 nan 0.000 0.441 263 G N -0.204 108.629 108.800 0.056 0.000 2.503 263 G HA2 -0.304 3.656 3.960 0.001 0.000 0.221 263 G HA3 -0.304 3.656 3.960 0.001 0.000 0.221 263 G C 1.389 176.306 174.900 0.029 0.000 1.131 263 G CA 1.728 46.854 45.100 0.044 0.000 0.756 263 G HN 0.344 nan 8.290 nan 0.000 0.572 264 T N 0.972 115.531 114.554 0.009 0.000 2.809 264 T HA 0.076 4.427 4.350 0.001 0.000 0.260 264 T C 2.409 177.093 174.700 -0.027 0.000 1.039 264 T CA 0.685 62.780 62.100 -0.009 0.000 1.141 264 T CB -0.168 68.690 68.868 -0.017 0.000 0.869 264 T HN 0.164 nan 8.240 nan 0.000 0.437 265 L N 0.995 122.172 121.223 -0.076 0.000 2.201 265 L HA -0.082 4.258 4.340 0.001 0.000 0.212 265 L C 2.292 179.179 176.870 0.029 0.000 1.105 265 L CA 0.909 55.661 54.840 -0.147 0.000 0.775 265 L CB -0.593 41.146 42.059 -0.533 0.000 0.913 265 L HN 0.172 nan 8.230 nan 0.000 0.440 266 D N 0.472 120.938 120.400 0.111 0.000 2.084 266 D HA -0.121 4.519 4.640 0.001 0.000 0.196 266 D C 2.388 178.742 176.300 0.090 0.000 0.985 266 D CA 1.118 55.215 54.000 0.161 0.000 0.826 266 D CB -0.165 40.715 40.800 0.132 0.000 0.978 266 D HN 0.215 nan 8.370 nan 0.000 0.456 267 L N 0.385 121.640 121.223 0.054 0.000 2.187 267 L HA -0.148 4.193 4.340 0.001 0.000 0.213 267 L C 2.385 179.273 176.870 0.030 0.000 1.100 267 L CA 0.381 55.242 54.840 0.035 0.000 0.765 267 L CB -0.138 41.934 42.059 0.022 0.000 0.904 267 L HN -0.042 nan 8.230 nan 0.000 0.437 268 V N -0.700 119.229 119.914 0.026 0.000 2.323 268 V HA -0.251 3.869 4.120 0.001 0.000 0.244 268 V C 2.124 178.242 176.094 0.041 0.000 1.041 268 V CA 1.871 64.182 62.300 0.018 0.000 1.025 268 V CB -0.338 31.480 31.823 -0.009 0.000 0.656 268 V HN 0.387 nan 8.190 nan 0.000 0.451 269 D N 0.212 120.655 120.400 0.073 0.000 2.178 269 D HA -0.149 4.491 4.640 0.001 0.000 0.201 269 D C 1.933 178.268 176.300 0.059 0.000 0.980 269 D CA 0.984 55.037 54.000 0.087 0.000 0.842 269 D CB -0.032 40.855 40.800 0.145 0.000 0.948 269 D HN 0.517 nan 8.370 nan 0.000 0.472 270 E N -1.130 119.101 120.200 0.052 0.000 2.445 270 E HA 0.236 4.586 4.350 0.001 0.000 0.189 270 E C 1.247 177.863 176.600 0.027 0.000 1.069 270 E CA 0.356 56.778 56.400 0.036 0.000 0.871 270 E CB 0.128 29.849 29.700 0.034 0.000 0.991 270 E HN 0.308 nan 8.360 nan 0.000 0.481 271 G N 0.817 109.634 108.800 0.027 0.000 2.168 271 G HA2 -0.346 3.615 3.960 0.001 0.000 0.263 271 G HA3 -0.346 3.615 3.960 0.001 0.000 0.263 271 G C 0.855 175.765 174.900 0.017 0.000 0.977 271 G CA 0.725 45.838 45.100 0.021 0.000 0.659 271 G HN 0.351 nan 8.290 nan 0.000 0.533 272 I N 0.133 120.714 120.570 0.019 0.000 2.206 272 I HA 0.181 4.352 4.170 0.001 0.000 0.239 272 I C 1.646 177.772 176.117 0.014 0.000 1.078 272 I CA 0.678 61.988 61.300 0.016 0.000 1.367 272 I CB -0.069 37.942 38.000 0.017 0.000 1.078 272 I HN 0.155 nan 8.210 nan 0.000 0.413 273 I N 0.858 121.435 120.570 0.013 0.000 2.416 273 I HA -0.011 4.160 4.170 0.001 0.000 0.288 273 I C 1.271 177.390 176.117 0.004 0.000 1.051 273 I CA 0.100 61.405 61.300 0.009 0.000 1.375 273 I CB 1.373 39.376 38.000 0.005 0.000 1.407 273 I HN 0.127 nan 8.210 nan 0.000 0.516 274 S N 4.855 120.558 115.700 0.004 0.000 2.355 274 S HA 0.095 4.566 4.470 0.001 0.000 0.222 274 S C 0.609 175.200 174.600 -0.016 0.000 1.031 274 S CA 0.815 59.013 58.200 -0.003 0.000 0.993 274 S CB 0.044 63.243 63.200 -0.002 0.000 0.859 274 S HN 0.792 nan 8.310 nan 0.000 0.453 275 A N -0.114 122.692 122.820 -0.023 0.000 2.606 275 A HA 0.690 5.011 4.320 0.001 0.000 0.293 275 A C -0.683 176.863 177.584 -0.062 0.000 1.082 275 A CA -0.503 51.503 52.037 -0.052 0.000 0.685 275 A CB 1.583 20.546 19.000 -0.063 0.000 1.284 275 A HN 0.036 nan 8.150 nan 0.000 0.408 276 T N 0.841 115.325 114.554 -0.117 0.000 2.900 276 T HA 0.622 4.973 4.350 0.001 0.000 0.295 276 T C -1.270 173.271 174.700 -0.264 0.000 1.044 276 T CA -0.486 61.524 62.100 -0.151 0.000 0.995 276 T CB 0.621 69.412 68.868 -0.127 0.000 1.072 276 T HN 0.556 nan 8.240 nan 0.000 0.473 277 L N 3.655 124.631 121.223 -0.412 0.000 2.257 277 L HA 0.657 4.998 4.340 0.001 0.000 0.290 277 L C 0.485 177.046 176.870 -0.515 0.000 1.044 277 L CA -0.997 53.499 54.840 -0.572 0.000 0.810 277 L CB 1.036 42.513 42.059 -0.970 0.000 1.193 277 L HN 0.727 nan 8.230 nan 0.000 0.425 278 A N 4.410 127.036 122.820 -0.324 0.000 2.290 278 A HA 0.505 4.825 4.320 0.001 0.000 0.310 278 A C -0.128 177.445 177.584 -0.018 0.000 1.202 278 A CA -0.505 51.430 52.037 -0.170 0.000 0.837 278 A CB 0.704 19.531 19.000 -0.287 0.000 1.139 278 A HN 0.759 nan 8.150 nan 0.000 0.509 279 Q N 0.812 120.688 119.800 0.126 0.000 2.260 279 Q HA 0.433 4.773 4.340 0.001 0.000 0.238 279 Q C 0.587 176.691 176.000 0.174 0.000 0.948 279 Q CA -0.107 55.820 55.803 0.207 0.000 0.895 279 Q CB 1.126 30.075 28.738 0.353 0.000 1.218 279 Q HN 0.816 nan 8.270 nan 0.000 0.470 280 G N 0.605 109.513 108.800 0.181 0.000 3.343 280 G HA2 0.109 4.069 3.960 0.001 0.000 0.279 280 G HA3 0.109 4.069 3.960 0.001 0.000 0.279 280 G C 0.862 175.879 174.900 0.195 0.000 0.919 280 G CA -0.319 44.892 45.100 0.186 0.000 1.812 280 G HN 0.707 nan 8.290 nan 0.000 0.584 281 T N -2.059 112.589 114.554 0.156 0.000 2.896 281 T HA -0.163 4.187 4.350 0.001 0.000 0.263 281 T C 1.862 176.639 174.700 0.128 0.000 1.050 281 T CA 0.606 62.758 62.100 0.085 0.000 1.140 281 T CB -0.261 68.529 68.868 -0.130 0.000 0.877 281 T HN 0.501 nan 8.240 nan 0.000 0.457 282 W N 3.090 124.391 121.300 0.001 0.000 2.335 282 W HA -0.014 4.646 4.660 0.001 0.000 0.311 282 W C 0.739 177.281 176.519 0.039 0.000 1.213 282 W CA 0.885 58.229 57.345 -0.002 0.000 1.274 282 W CB -0.461 28.978 29.460 -0.035 0.000 1.148 282 W HN 0.060 nan 8.180 nan 0.000 0.498 286 Y N 0.850 120.720 120.300 -0.717 0.000 2.163 286 Y HA 0.006 4.557 4.550 0.001 0.000 0.288 286 Y C 2.341 177.772 175.900 -0.781 0.000 1.136 286 Y CA 2.267 59.782 58.100 -0.976 0.000 1.147 286 Y CB -0.064 37.364 38.460 -1.720 0.000 0.987 286 Y HN 0.327 nan 8.280 nan 0.000 0.509 287 W N -0.743 120.410 121.300 -0.245 0.000 2.518 287 W HA -0.038 4.622 4.660 0.000 0.000 0.273 287 W C 2.619 178.898 176.519 -0.401 0.000 1.247 287 W CA 0.929 58.074 57.345 -0.333 0.000 1.288 287 W CB -0.392 28.872 29.460 -0.327 0.000 1.107 287 W HN -0.126 nan 8.180 nan 0.000 0.586 288 S N 1.090 116.732 115.700 -0.098 0.000 2.356 288 S HA -0.229 4.242 4.470 0.001 0.000 0.223 288 S C 1.805 176.421 174.600 0.026 0.000 1.032 288 S CA 1.493 59.705 58.200 0.020 0.000 1.005 288 S CB -0.811 62.439 63.200 0.083 0.000 0.867 288 S HN 0.247 nan 8.310 nan 0.000 0.449 289 L N 1.339 122.456 121.223 -0.178 0.000 2.012 289 L HA -0.160 4.181 4.340 0.001 0.000 0.210 289 L C 2.380 179.018 176.870 -0.388 0.000 1.073 289 L CA 1.668 56.189 54.840 -0.532 0.000 0.748 289 L CB -0.915 40.533 42.059 -1.018 0.000 0.891 289 L HN 0.254 nan 8.230 nan 0.000 0.431 290 T N -1.242 113.092 114.554 -0.367 0.000 2.720 290 T HA -0.208 4.143 4.350 0.001 0.000 0.268 290 T C 1.684 176.574 174.700 0.318 0.000 1.037 290 T CA 1.653 63.673 62.100 -0.132 0.000 1.144 290 T CB -0.413 68.296 68.868 -0.265 0.000 0.864 290 T HN 0.279 nan 8.240 nan 0.000 0.444 291 Y N 1.293 121.644 120.300 0.086 0.000 2.200 291 Y HA 0.083 4.633 4.550 0.001 0.000 0.290 291 Y C 2.237 178.252 175.900 0.192 0.000 1.137 291 Y CA -0.096 58.091 58.100 0.145 0.000 1.163 291 Y CB -0.984 37.562 38.460 0.144 0.000 0.988 291 Y HN 0.171 nan 8.280 nan 0.000 0.518 292 L N -1.758 119.655 121.223 0.316 0.000 2.042 292 L HA -0.264 4.076 4.340 0.001 0.000 0.210 292 L C 2.345 179.392 176.870 0.295 0.000 1.076 292 L CA 1.565 56.578 54.840 0.287 0.000 0.749 292 L CB -0.813 41.441 42.059 0.324 0.000 0.893 292 L HN 0.127 nan 8.230 nan 0.000 0.432 293 F N 0.327 120.259 119.950 -0.030 0.000 2.134 293 F HA -0.239 4.288 4.527 0.001 0.000 0.299 293 F C 2.467 178.371 175.800 0.173 0.000 1.097 293 F CA 1.733 59.747 58.000 0.023 0.000 1.264 293 F CB -0.220 38.664 39.000 -0.194 0.000 1.001 293 F HN 0.073 nan 8.300 nan 0.000 0.479 294 H N -0.059 119.192 119.070 0.301 0.000 2.387 294 H HA -0.102 4.454 4.556 0.001 0.000 0.299 294 H C 2.305 177.656 175.328 0.039 0.000 1.090 294 H CA 2.058 58.209 56.048 0.170 0.000 1.332 294 H CB -0.407 29.432 29.762 0.128 0.000 1.386 294 H HN 0.284 nan 8.280 nan 0.000 0.516 295 L N -0.829 120.479 121.223 0.141 0.000 2.005 295 L HA -0.201 4.139 4.340 0.001 0.000 0.207 295 L C 2.476 179.321 176.870 -0.042 0.000 1.072 295 L CA 1.676 56.525 54.840 0.014 0.000 0.744 295 L CB -0.482 41.560 42.059 -0.029 0.000 0.895 295 L HN 0.376 nan 8.230 nan 0.000 0.433 296 H N -0.183 118.815 119.070 -0.120 0.000 2.319 296 H HA -0.236 4.320 4.556 0.001 0.000 0.297 296 H C 1.876 176.966 175.328 -0.398 0.000 1.097 296 H CA 2.191 58.079 56.048 -0.266 0.000 1.285 296 H CB -0.142 29.434 29.762 -0.310 0.000 1.368 296 H HN 0.404 nan 8.280 nan 0.000 0.495 297 H N -1.200 117.640 119.070 -0.382 0.000 2.539 297 H HA 0.207 4.763 4.556 0.001 0.000 0.267 297 H C 1.193 176.369 175.328 -0.254 0.000 0.982 297 H CA 0.242 56.039 56.048 -0.417 0.000 1.146 297 H CB 0.375 29.837 29.762 -0.500 0.000 1.382 297 H HN 0.611 nan 8.280 nan 0.000 0.577 298 G N 1.295 110.036 108.800 -0.099 0.000 2.323 298 G HA2 -0.293 3.668 3.960 0.001 0.000 0.292 298 G HA3 -0.293 3.668 3.960 0.001 0.000 0.292 298 G C 0.731 175.618 174.900 -0.021 0.000 1.040 298 G CA 0.328 45.394 45.100 -0.057 0.000 0.942 298 G HN 0.457 nan 8.290 nan 0.000 0.506 299 L N 0.189 121.412 121.223 -0.000 0.000 2.554 299 L HA 0.139 4.479 4.340 0.001 0.000 0.226 299 L C 1.967 178.895 176.870 0.096 0.000 1.137 299 L CA 1.128 55.983 54.840 0.025 0.000 0.863 299 L CB -0.319 41.703 42.059 -0.061 0.000 0.985 299 L HN 0.616 nan 8.230 nan 0.000 0.451 300 T N -3.587 111.013 114.554 0.078 0.000 2.944 300 T HA 0.328 4.679 4.350 0.001 0.000 0.284 300 T C 0.015 174.729 174.700 0.024 0.000 1.010 300 T CA -0.893 61.241 62.100 0.057 0.000 1.025 300 T CB 1.926 70.809 68.868 0.025 0.000 1.079 300 T HN -0.122 nan 8.240 nan 0.000 0.516 301 E N 2.767 122.978 120.200 0.018 0.000 2.046 301 E HA 0.355 4.705 4.350 0.001 0.000 0.279 301 E C -2.285 174.318 176.600 0.006 0.000 0.989 301 E CA -1.820 54.587 56.400 0.010 0.000 0.798 301 E CB 0.835 30.541 29.700 0.011 0.000 1.086 301 E HN 0.554 nan 8.360 nan 0.000 0.399 302 P HA 0.159 nan 4.420 nan 0.000 0.281 302 P C -0.348 176.959 177.300 0.011 0.000 1.249 302 P CA -0.565 62.540 63.100 0.008 0.000 0.810 302 P CB 0.877 32.583 31.700 0.009 0.000 1.008 303 Q N 1.299 121.108 119.800 0.015 0.000 2.243 303 Q HA 0.354 4.695 4.340 0.001 0.000 0.252 303 Q C 0.362 176.372 176.000 0.017 0.000 0.909 303 Q CA -0.525 55.287 55.803 0.015 0.000 0.922 303 Q CB 1.124 29.873 28.738 0.018 0.000 1.215 303 Q HN 0.353 nan 8.270 nan 0.000 0.427 304 I N 0.463 121.041 120.570 0.013 0.000 3.468 304 I HA 0.675 4.846 4.170 0.001 0.000 0.299 304 I C 0.808 176.931 176.117 0.010 0.000 1.141 304 I CA -0.421 60.886 61.300 0.011 0.000 0.950 304 I CB -0.214 37.790 38.000 0.007 0.000 1.522 304 I HN 0.486 nan 8.210 nan 0.000 0.699 309 E N 1.300 121.502 120.200 0.003 0.000 2.204 309 E HA 0.351 4.701 4.350 0.001 0.000 0.276 309 E C -0.925 175.684 176.600 0.015 0.000 0.974 309 E CA -0.379 56.025 56.400 0.007 0.000 0.815 309 E CB 1.077 30.778 29.700 0.000 0.000 1.119 309 E HN 0.533 nan 8.360 nan 0.000 0.393 310 E N 1.413 121.627 120.200 0.023 0.000 2.266 310 E HA 0.460 4.810 4.350 0.001 0.000 0.277 310 E C -0.966 175.661 176.600 0.046 0.000 1.018 310 E CA -0.707 55.709 56.400 0.026 0.000 0.840 310 E CB 1.619 31.330 29.700 0.017 0.000 1.082 310 E HN 0.461 nan 8.360 nan 0.000 0.395 311 A N 4.103 126.949 122.820 0.044 0.000 2.508 311 A HA 0.336 4.656 4.320 0.001 0.000 0.336 311 A C -1.997 175.615 177.584 0.048 0.000 1.360 311 A CA -1.284 50.791 52.037 0.063 0.000 0.841 311 A CB 0.349 19.383 19.000 0.056 0.000 1.136 311 A HN 0.424 nan 8.150 nan 0.000 0.489 312 P HA 0.198 nan 4.420 nan 0.000 0.252 312 P C -0.026 177.254 177.300 -0.033 0.000 1.218 312 P CA 0.403 63.505 63.100 0.003 0.000 0.807 312 P CB 0.461 32.151 31.700 -0.017 0.000 1.072 313 L N 0.020 121.234 121.223 -0.015 0.000 2.371 313 L HA 0.507 4.847 4.340 0.001 0.000 0.262 313 L C -2.470 174.394 176.870 -0.010 0.000 1.006 313 L CA -2.641 52.140 54.840 -0.097 0.000 0.818 313 L CB 2.020 44.020 42.059 -0.097 0.000 1.354 313 L HN -0.350 nan 8.230 nan 0.000 0.415 314 P HA 0.014 nan 4.420 nan 0.000 0.264 314 P C 0.883 178.298 177.300 0.192 0.000 1.183 314 P CA -0.000 63.147 63.100 0.078 0.000 0.763 314 P CB 0.544 32.295 31.700 0.087 0.000 0.807 315 L N 2.652 123.999 121.223 0.207 0.000 2.201 315 L HA -0.020 4.321 4.340 0.001 0.000 0.212 315 L C 0.848 177.956 176.870 0.397 0.000 1.105 315 L CA 1.587 56.588 54.840 0.269 0.000 0.775 315 L CB -1.556 40.636 42.059 0.222 0.000 0.913 315 L HN 0.552 nan 8.230 nan 0.000 0.440 316 Y N -1.799 118.626 120.300 0.207 0.000 2.442 316 Y HA 0.607 5.157 4.550 0.000 0.000 0.330 316 Y C -1.285 174.691 175.900 0.127 0.000 1.100 316 Y CA -2.076 56.143 58.100 0.198 0.000 1.034 316 Y CB 1.850 40.435 38.460 0.209 0.000 1.285 316 Y HN -0.178 nan 8.280 nan 0.000 0.440 317 V N 6.074 125.685 119.914 -0.505 0.000 2.378 317 V HA 0.253 4.373 4.120 0.001 0.000 0.288 317 V C -0.762 174.727 176.094 -1.008 0.000 1.016 317 V CA -0.812 61.111 62.300 -0.628 0.000 0.840 317 V CB 1.503 33.102 31.823 -0.373 0.000 0.994 317 V HN 0.752 nan 8.190 nan 0.000 0.431 318 D N 3.770 123.593 120.400 -0.962 0.000 2.352 318 D HA 0.096 4.737 4.640 0.001 0.000 0.245 318 D C 1.319 177.500 176.300 -0.197 0.000 1.224 318 D CA -0.006 53.681 54.000 -0.520 0.000 0.879 318 D CB 1.701 42.391 40.800 -0.183 0.000 1.057 318 D HN 0.682 nan 8.370 nan 0.000 0.491 319 T N 0.802 115.306 114.554 -0.084 0.000 3.113 319 T HA 0.377 4.727 4.350 0.001 0.000 0.256 319 T C 1.081 175.824 174.700 0.072 0.000 1.131 319 T CA 0.133 62.236 62.100 0.006 0.000 1.074 319 T CB -0.082 68.823 68.868 0.062 0.000 0.944 319 T HN 0.645 nan 8.240 nan 0.000 0.516 320 G N 0.417 109.268 108.800 0.086 0.000 2.587 320 G HA2 0.166 4.126 3.960 0.001 0.000 0.686 320 G HA3 0.166 4.126 3.960 0.001 0.000 0.686 320 G C -1.400 173.567 174.900 0.112 0.000 1.236 320 G CA -0.739 44.415 45.100 0.090 0.000 0.820 320 G HN 0.483 nan 8.290 nan 0.000 0.645 321 I N 0.617 121.239 120.570 0.087 0.000 2.545 321 I HA 0.695 4.865 4.170 0.001 0.000 0.292 321 I C 0.172 176.291 176.117 0.003 0.000 1.040 321 I CA -0.392 60.937 61.300 0.050 0.000 1.068 321 I CB 2.520 40.554 38.000 0.058 0.000 1.251 321 I HN 0.659 nan 8.210 nan 0.000 0.424 322 T N 7.447 121.975 114.554 -0.044 0.000 2.792 322 T HA 0.549 4.899 4.350 0.001 0.000 0.280 322 T C -0.074 174.532 174.700 -0.158 0.000 0.990 322 T CA -0.315 61.745 62.100 -0.068 0.000 0.960 322 T CB 0.712 69.567 68.868 -0.022 0.000 0.939 322 T HN 0.255 nan 8.240 nan 0.000 0.439 323 I N 3.389 123.886 120.570 -0.122 0.000 2.517 323 I HA 0.157 4.327 4.170 0.001 0.000 0.285 323 I C -0.116 175.907 176.117 -0.156 0.000 1.106 323 I CA -0.090 61.126 61.300 -0.140 0.000 1.402 323 I CB 0.368 38.315 38.000 -0.088 0.000 1.399 323 I HN 0.267 nan 8.210 nan 0.000 0.535 324 V N 5.923 125.707 119.914 -0.216 0.000 2.384 324 V HA 0.517 4.638 4.120 0.001 0.000 0.287 324 V C 0.345 176.370 176.094 -0.115 0.000 1.020 324 V CA -0.478 61.691 62.300 -0.219 0.000 0.850 324 V CB 1.412 32.970 31.823 -0.441 0.000 0.987 324 V HN 0.901 nan 8.190 nan 0.000 0.436 325 T N -0.255 114.272 114.554 -0.045 0.000 2.807 325 T HA 0.378 4.728 4.350 0.001 0.000 0.277 325 T C 0.789 175.504 174.700 0.026 0.000 1.006 325 T CA 0.043 62.135 62.100 -0.013 0.000 1.006 325 T CB 1.505 70.370 68.868 -0.005 0.000 1.274 325 T HN 0.615 nan 8.240 nan 0.000 0.569 326 D N -0.300 120.120 120.400 0.033 0.000 2.263 326 D HA -0.118 4.523 4.640 0.001 0.000 0.208 326 D C 1.457 177.801 176.300 0.073 0.000 0.971 326 D CA 1.043 55.075 54.000 0.055 0.000 0.867 326 D CB -0.388 40.438 40.800 0.043 0.000 0.929 326 D HN 0.737 nan 8.370 nan 0.000 0.492 327 E N -0.087 120.153 120.200 0.066 0.000 2.153 327 E HA -0.142 4.208 4.350 0.001 0.000 0.194 327 E C 1.082 177.768 176.600 0.144 0.000 0.988 327 E CA 1.363 57.813 56.400 0.083 0.000 0.811 327 E CB -0.046 29.689 29.700 0.057 0.000 0.746 327 E HN 0.543 nan 8.360 nan 0.000 0.466 328 N N -0.765 118.040 118.700 0.176 0.000 2.159 328 N HA -0.036 4.704 4.740 0.001 0.000 0.217 328 N C 1.348 177.109 175.510 0.418 0.000 1.223 328 N CA 0.036 53.283 53.050 0.328 0.000 0.896 328 N CB -0.085 38.570 38.487 0.280 0.000 1.064 328 N HN 0.002 nan 8.380 nan 0.000 0.518 329 V N 1.533 121.598 119.914 0.252 0.000 2.439 329 V HA -0.277 3.843 4.120 0.001 0.000 0.253 329 V C 1.147 177.408 176.094 0.279 0.000 1.074 329 V CA 2.296 64.728 62.300 0.219 0.000 1.076 329 V CB -0.471 31.418 31.823 0.110 0.000 0.664 329 V HN 0.096 nan 8.190 nan 0.000 0.461 330 D N -0.837 119.703 120.400 0.232 0.000 2.178 330 D HA -0.164 4.476 4.640 0.001 0.000 0.201 330 D C 1.718 178.046 176.300 0.047 0.000 0.980 330 D CA 1.618 55.697 54.000 0.132 0.000 0.842 330 D CB -0.331 40.378 40.800 -0.151 0.000 0.948 330 D HN 0.709 nan 8.370 nan 0.000 0.472 331 Y N -1.288 119.044 120.300 0.054 0.000 2.578 331 Y HA -0.017 4.534 4.550 0.000 0.000 0.297 331 Y C 0.960 176.644 175.900 -0.360 0.000 1.176 331 Y CA 0.324 58.318 58.100 -0.176 0.000 1.315 331 Y CB -0.174 38.087 38.460 -0.332 0.000 1.031 331 Y HN 0.061 nan 8.280 nan 0.000 0.524 332 Y N -2.819 117.541 120.300 0.100 0.000 2.467 332 Y HA 0.144 4.695 4.550 0.000 0.000 0.250 332 Y C 0.178 176.020 175.900 -0.096 0.000 1.155 332 Y CA -1.071 57.014 58.100 -0.025 0.000 1.249 332 Y CB -0.197 38.210 38.460 -0.088 0.000 1.146 332 Y HN -0.044 nan 8.280 nan 0.000 0.524 333 Y N 0.000 120.355 120.300 0.091 0.000 2.660 333 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 333 Y CA 0.000 58.130 58.100 0.050 0.000 1.940 333 Y CB 0.000 38.472 38.460 0.019 0.000 1.050 333 Y HN 0.000 nan 8.280 nan 0.000 0.758